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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213325

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-1213325
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Cu', 'B', 'Cl', 'O']
  • Chemical System: B-Cl-Cu-O
  • Density: 3.8485936829450345
  • Atomic Density: 0.10911847364192594
  • Unit Cell Volume: 879.7777021242579
  • Molar Volume: 5.518901208022533
  • Full Formula: Cu12 B28 Cl4 O52
  • Reduced Formula: Cu3B7ClO13
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -721.73319541
  • Final energy per atom: -7.518054118854167
  • 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.