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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227328

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-1227328
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'C']
  • Chemical System: B-C-Ca
  • Density: 2.1293987234898135
  • Atomic Density: 0.08628007319078172
  • Unit Cell Volume: 104.31145532409646
  • Molar Volume: 6.979758520468448
  • Full Formula: Ca1 B2 C6
  • Reduced Formula: Ca(BC3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 42
  • Spacegroup Symbol: Fmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -72.12621296
  • Final energy per atom: -8.014023662222222
  • 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.