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  1. Third-Parties
  2. MatprojStructure
  3. mp-569892

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-569892
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'C', 'Cl']
  • Chemical System: B-C-Ca-Cl
  • Density: 2.464837268628445
  • Atomic Density: 0.04781612462065244
  • Unit Cell Volume: 962.0185735447906
  • Molar Volume: 12.594372312219873
  • Full Formula: Ca18 B4 C8 Cl16
  • Reduced Formula: Ca9B2(CCl2)4
  • Formula Anonymous: A2B4C8D9
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -238.76475036
  • Final energy per atom: -5.1905380513043475
  • 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.