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  1. Third-Parties
  2. MatprojStructure
  3. mp-562057

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-562057
  • 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: 76
  • Number of elements: 4
  • Element list: ['Cs', 'Ca', 'Be', 'F']
  • Chemical System: Be-Ca-Cs-F
  • Density: 3.1533625891470582
  • Atomic Density: 0.06003649037305385
  • Unit Cell Volume: 1265.896782569273
  • Molar Volume: 10.030800805609573
  • Full Formula: Cs8 Ca8 Be12 F48
  • Reduced Formula: Cs2Ca2Be3F12
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -441.6957117
  • Final energy per atom: -5.811785680263158
  • 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.