Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1102536

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-1102536
  • 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: 12
  • Number of elements: 3
  • Element list: ['Al', 'Cu', 'Br']
  • Chemical System: Al-Br-Cu
  • Density: 3.784482623979296
  • Atomic Density: 0.033340552652929366
  • Unit Cell Volume: 359.92204823112485
  • Molar Volume: 18.06251030896119
  • Full Formula: Al2 Cu2 Br8
  • Reduced Formula: AlCuBr4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 112
  • Spacegroup Symbol: P-42c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -43.3477152
  • Final energy per atom: -3.6123096
  • 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.