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  1. Third-Parties
  2. MatprojStructure
  3. mp-1225692

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-1225692
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Cu', 'Br', 'Cl']
  • Chemical System: Br-Cl-Cu
  • Density: 5.23391287322806
  • Atomic Density: 0.05724976682152056
  • Unit Cell Volume: 139.73856041965132
  • Molar Volume: 10.519066005586312
  • Full Formula: Cu4 Br1 Cl3
  • Reduced Formula: Cu4BrCl3
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -27.27027735
  • Final energy per atom: -3.40878466875
  • 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.