Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182454

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-1182454
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 5
  • Element list: ['Mo', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-Mo-N-O
  • Density: 1.9931251768336016
  • Atomic Density: 0.027518313083733176
  • Unit Cell Volume: 3343.228188445305
  • Molar Volume: 21.884120373497208
  • Full Formula: Mo8 C32 Br32 N8 O12
  • Reduced Formula: Mo2C8Br8N2O3
  • Formula Anonymous: A2B2C3D8E8
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -495.12358072
  • Final energy per atom: -5.381778051304348
  • 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.