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  1. Third-Parties
  2. MatprojStructure
  3. mp-865

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-865
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 2
  • Element list: ['Ca', 'B']
  • Chemical System: B-Ca
  • Density: 2.4379955586864224
  • Atomic Density: 0.09793191323197868
  • Unit Cell Volume: 71.47823185500904
  • Molar Volume: 6.149313907239719
  • Full Formula: Ca1 B6
  • Reduced Formula: CaB6
  • Formula Anonymous: AB6
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -44.93660105
  • Final energy per atom: -6.4195144357142855
  • 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.