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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199353

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-1199353
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Cu', 'As', 'O']
  • Chemical System: Al-As-Ca-Cu-O
  • Density: 3.3450909130492623
  • Atomic Density: 0.07488306492608643
  • Unit Cell Volume: 694.4160211835182
  • Molar Volume: 8.042059664550553
  • Full Formula: Ca4 Al2 Cu2 As6 O38
  • Reduced Formula: Ca2AlCuAs3O19
  • Formula Anonymous: ABC2D3E19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -304.63619097
  • Final energy per atom: -5.8583882878846145
  • 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.