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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195704

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-1195704
  • 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: 32
  • Number of elements: 5
  • Element list: ['Ca', 'H', 'S', 'N', 'O']
  • Chemical System: Ca-H-N-O-S
  • Density: 2.036722377033728
  • Atomic Density: 0.0705335641496011
  • Unit Cell Volume: 453.68471572099014
  • Molar Volume: 8.537978808538712
  • Full Formula: Ca2 H4 S4 N4 O18
  • Reduced Formula: CaH2S2N2O9
  • Formula Anonymous: AB2C2D2E9
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -186.53925884
  • Final energy per atom: -5.82935183875
  • 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.