Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698303

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-698303
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 122
  • Number of elements: 7
  • Element list: ['Mn', 'P', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-Mn-N-O-P
  • Density: 1.2644991980703622
  • Atomic Density: 0.09592555529561156
  • Unit Cell Volume: 1271.8195857614317
  • Molar Volume: 6.277931612114946
  • Full Formula: Mn2 P4 H72 C24 N12 Cl4 O4
  • Reduced Formula: MnP2H36C12N6(ClO)2
  • Formula Anonymous: AB2C2D2E6F12G36
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -674.7051587999999
  • Final energy per atom: -5.53037015409836
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.