Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568514

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-568514
  • 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: 32
  • Number of elements: 5
  • Element list: ['B', 'P', 'Br', 'N', 'Cl']
  • Chemical System: B-Br-Cl-N-P
  • Density: 2.3632392768316093
  • Atomic Density: 0.0353629707165361
  • Unit Cell Volume: 904.9013516569879
  • Molar Volume: 17.029510354977
  • Full Formula: B4 P4 Br8 N4 Cl12
  • Reduced Formula: BPBr2NCl3
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -150.49914437
  • Final energy per atom: -4.7030982615625
  • 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.