Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-765147

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-765147
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 156
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'I', 'N', 'O']
  • Chemical System: Cr-H-I-N-O
  • Density: 2.8560765221323328
  • Atomic Density: 0.0585570784816338
  • Unit Cell Volume: 2664.067334727582
  • Molar Volume: 10.284223387081754
  • Full Formula: Cr8 H84 I28 N24 O12
  • Reduced Formula: Cr2H21I7(N2O)3
  • Formula Anonymous: A2B3C6D7E21
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -779.6324608699999
  • Final energy per atom: -4.997643979935897
  • 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.