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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214326

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-1214326
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 6
  • Element list: ['Ca', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-Ca-H-N-O-S
  • Density: 1.8085435830396055
  • Atomic Density: 0.0864022672240931
  • Unit Cell Volume: 624.9835997931107
  • Molar Volume: 6.969887427121518
  • Full Formula: Ca2 H16 C12 S4 N4 O16
  • Reduced Formula: CaH8C6S2(NO4)2
  • Formula Anonymous: AB2C2D6E8F8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -358.29470689
  • Final energy per atom: -6.635087164629629
  • 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.