Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1221677

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-1221677
  • 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: 11
  • Number of elements: 4
  • Element list: ['Mn', 'H', 'N', 'Cl']
  • Chemical System: Cl-H-Mn-N
  • Density: 2.0189723728177196
  • Atomic Density: 0.08363955033854838
  • Unit Cell Volume: 131.5167280966388
  • Molar Volume: 7.200111353569143
  • Full Formula: Mn1 H6 N2 Cl2
  • Reduced Formula: MnH6(NCl)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -58.54445777
  • Final energy per atom: -5.322223433636363
  • 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.