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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227185

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-1227185
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ca', 'Y', 'Be', 'O']
  • Chemical System: Be-Ca-O-Y
  • Density: 4.938229572734464
  • Atomic Density: 0.0872106215174508
  • Unit Cell Volume: 412.7937557788923
  • Molar Volume: 6.905283617082092
  • Full Formula: Ca4 Y8 Be4 O20
  • Reduced Formula: CaY2BeO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -302.43899162
  • Final energy per atom: -8.401083100555557
  • 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.