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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194277

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-1194277
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 6
  • Element list: ['Cr', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-Cr-H-N-O-S
  • Density: 1.27276640440673
  • Atomic Density: 0.072787568536108
  • Unit Cell Volume: 370.94246370664257
  • Molar Volume: 8.2735841863059
  • Full Formula: Cr1 H12 C8 S2 N2 O2
  • Reduced Formula: CrH12C8S2(NO)2
  • Formula Anonymous: AB2C2D2E8F12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -168.78583755
  • Final energy per atom: -6.251327316666667
  • 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.