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  1. Third-Parties
  2. MatprojStructure
  3. mp-888

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-888
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 2
  • Element list: ['Ca', 'As']
  • Chemical System: As-Ca
  • Density: 3.565779843846363
  • Atomic Density: 0.03734557015195609
  • Unit Cell Volume: 321.32325068737674
  • Molar Volume: 16.125448709167916
  • Full Formula: Ca6 As6
  • Reduced Formula: CaAs
  • Formula Anonymous: AB
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -53.05847349
  • Final energy per atom: -4.4215394575
  • 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.