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  1. Third-Parties
  2. MatprojStructure
  3. mp-707897

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-707897
  • 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: 49
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'H', 'C', 'O']
  • Chemical System: Al-C-Ca-H-O
  • Density: 2.1290611374433186
  • Atomic Density: 0.11052080082543152
  • Unit Cell Volume: 443.35545557072004
  • Molar Volume: 5.448875428899595
  • Full Formula: Ca4 Al2 H22 C1 O20
  • Reduced Formula: Ca4Al2H22CO20
  • Formula Anonymous: AB2C4D20E22
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -291.88613000000004
  • Final energy per atom: -5.956859795918368
  • 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.