Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559466

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-559466
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Mn', 'P', 'H', 'N', 'O']
  • Chemical System: H-Mn-N-O-P
  • Density: 1.8173710980534306
  • Atomic Density: 0.0918554355047938
  • Unit Cell Volume: 1045.1205143433226
  • Molar Volume: 6.5561071338948835
  • Full Formula: Mn4 P12 H48 N4 O28
  • Reduced Formula: MnP3H12NO7
  • Formula Anonymous: ABC3D7E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -553.83555209
  • Final energy per atom: -5.769120334270833
  • 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.