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  1. Third-Parties
  2. MatprojStructure
  3. mp-558370

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-558370
  • 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: 68
  • Number of elements: 6
  • Element list: ['Ca', 'Ti', 'Be', 'Si', 'As', 'O']
  • Chemical System: As-Be-Ca-O-Si-Ti
  • Density: 3.5206155548786606
  • Atomic Density: 0.07124391129495773
  • Unit Cell Volume: 954.4675294211798
  • Molar Volume: 8.45284972503498
  • Full Formula: Ca6 Ti2 Be4 Si4 As12 O40
  • Reduced Formula: Ca3TiBe2Si2(As3O10)2
  • Formula Anonymous: AB2C2D3E6F20
  • Spacegroup Number: 165
  • Spacegroup Symbol: P-3c1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -499.5508014
  • Final energy per atom: -7.3463353147058825
  • 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.