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  1. Third-Parties
  2. MatprojStructure
  3. mp-12894

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-12894
  • 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: 5
  • Number of elements: 3
  • Element list: ['Y', 'S', 'O']
  • Chemical System: O-S-Y
  • Density: 4.789261852149259
  • Atomic Density: 0.059620773952112134
  • Unit Cell Volume: 83.86338634275427
  • Molar Volume: 10.100742343326555
  • Full Formula: Y2 S1 O2
  • Reduced Formula: Y2SO2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -44.71884526
  • Final energy per atom: -8.943769052
  • 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.