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  1. Third-Parties
  2. MatprojStructure
  3. mp-30958

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-30958
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'S']
  • Chemical System: B-Ca-S
  • Density: 2.6588793747457453
  • Atomic Density: 0.059004538349542994
  • Unit Cell Volume: 1423.6193070842085
  • Molar Volume: 10.206233161803297
  • Full Formula: Ca12 B24 S48
  • Reduced Formula: Ca(BS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -481.06177255
  • Final energy per atom: -5.726925863690476
  • 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.