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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198643

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-1198643
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 7
  • Element list: ['Zn', 'H', 'C', 'Se', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S-Se-Zn
  • Density: 1.9841059995861605
  • Atomic Density: 0.08207763183855173
  • Unit Cell Volume: 1462.030486406361
  • Molar Volume: 7.337127820458644
  • Full Formula: Zn4 H48 C12 Se4 S12 N24 O16
  • Reduced Formula: ZnH12C3SeS3(N3O2)2
  • Formula Anonymous: ABC3D3E4F6G12
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -694.70576109
  • Final energy per atom: -5.78921467575
  • 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.