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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197612

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-1197612
  • 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: 52
  • Number of elements: 5
  • Element list: ['Nd', 'H', 'C', 'S', 'O']
  • Chemical System: C-H-Nd-O-S
  • Density: 3.395312065308184
  • Atomic Density: 0.08762905054024259
  • Unit Cell Volume: 593.4105148853533
  • Molar Volume: 6.87231086366091
  • Full Formula: Nd4 H12 C4 S4 O28
  • Reduced Formula: NdH3CSO7
  • Formula Anonymous: ABCD3E7
  • Spacegroup Number: 76
  • Spacegroup Symbol: P4_1
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -357.01326688
  • Final energy per atom: -6.865639747692308
  • 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.