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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193718

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-1193718
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Cu', 'Br', 'N', 'O']
  • Chemical System: Br-Cu-N-O
  • Density: 3.6533264912884347
  • Atomic Density: 0.04096309413201219
  • Unit Cell Volume: 732.3665517872914
  • Molar Volume: 14.701381542596328
  • Full Formula: Cu8 Br12 N8 O2
  • Reduced Formula: Cu4Br6N4O
  • Formula Anonymous: AB4C4D6
  • Spacegroup Number: 114
  • Spacegroup Symbol: P-42_1c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -109.93500587
  • Final energy per atom: -3.6645001956666667
  • 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.