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  1. Third-Parties
  2. MatprojStructure
  3. mp-1221087

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-1221087
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Nd', 'P', 'H', 'S', 'O']
  • Chemical System: H-Nd-O-P-S
  • Density: 2.399180930258796
  • Atomic Density: 0.061630106864027916
  • Unit Cell Volume: 1006.0018253219674
  • Molar Volume: 9.771426769202938
  • Full Formula: Nd4 P4 H16 S8 O30
  • Reduced Formula: Nd2P2H8S4O15
  • Formula Anonymous: A2B2C4D8E15
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -369.98103024
  • Final energy per atom: -5.967435971612903
  • 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.