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  1. Third-Parties
  2. MatprojStructure
  3. mp-17558

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-17558
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Ca', 'Ga', 'As']
  • Chemical System: As-Ca-Ga
  • Density: 4.130027534708362
  • Atomic Density: 0.040960854279525276
  • Unit Cell Volume: 634.7523863289243
  • Molar Volume: 14.702185454687239
  • Full Formula: Ca10 Ga4 As12
  • Reduced Formula: Ca5(GaAs3)2
  • Formula Anonymous: A2B5C6
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -112.70412634999998
  • Final energy per atom: -4.334774090384615
  • 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.