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  1. Third-Parties
  2. MatprojStructure
  3. mp-559511

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-559511
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Cr', 'B', 'Cl', 'O']
  • Chemical System: B-Cl-Cr-O
  • Density: 3.415688467802699
  • Atomic Density: 0.10390723043599356
  • Unit Cell Volume: 923.9010567136193
  • Molar Volume: 5.795689804002248
  • Full Formula: Cr12 B28 Cl4 O52
  • Reduced Formula: Cr3B7ClO13
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -820.7246464
  • Final energy per atom: -8.549215066666667
  • 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.