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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214130

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-1214130
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Ca', 'As', 'O']
  • Chemical System: As-Ca-O
  • Density: 3.1142523756980096
  • Atomic Density: 0.07110832878385927
  • Unit Cell Volume: 225.00880380178205
  • Molar Volume: 8.468966804584717
  • Full Formula: Ca2 As2 O12
  • Reduced Formula: CaAsO6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -89.11044119
  • Final energy per atom: -5.569402574375
  • 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.