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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196181

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-1196181
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 4
  • Element list: ['Al', 'C', 'Br', 'O']
  • Chemical System: Al-Br-C-O
  • Density: 1.5418708767315383
  • Atomic Density: 0.04922124891465125
  • Unit Cell Volume: 2437.971458385337
  • Molar Volume: 12.234839409382486
  • Full Formula: Al8 C64 Br8 O40
  • Reduced Formula: AlC8BrO5
  • Formula Anonymous: ABC5D8
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -898.9050707299999
  • Final energy per atom: -7.490875589416666
  • 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.