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  1. Third-Parties
  2. MatprojStructure
  3. mp-1257498

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-1257498
  • 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: 18
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Ni', 'O']
  • Chemical System: Al-Ca-Ni-O
  • Density: 3.808987933674806
  • Atomic Density: 0.08397920702367384
  • Unit Cell Volume: 214.33877072601769
  • Molar Volume: 7.170990264652477
  • Full Formula: Ca4 Al2 Ni2 O10
  • Reduced Formula: Ca2AlNiO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 46
  • Spacegroup Symbol: Ima2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -125.55675759
  • Final energy per atom: -6.975375421666667
  • 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.