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  1. Third-Parties
  2. MatprojStructure
  3. mp-28304

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-28304
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'As']
  • Chemical System: Al-As-Ca
  • Density: 3.4582932249411846
  • Atomic Density: 0.03955338525027721
  • Unit Cell Volume: 455.08114883475986
  • Molar Volume: 15.225348530585743
  • Full Formula: Ca6 Al4 As8
  • Reduced Formula: Ca3(AlAs2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -79.3050935
  • Final energy per atom: -4.405838527777778
  • 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.