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  1. Third-Parties
  2. MatprojStructure
  3. mp-696851

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-696851
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 6
  • Element list: ['Zn', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S-Zn
  • Density: 1.8033668312331694
  • Atomic Density: 0.08913739662689003
  • Unit Cell Volume: 695.5554273086824
  • Molar Volume: 6.756020467152957
  • Full Formula: Zn2 H24 C4 S4 N12 O16
  • Reduced Formula: ZnH12C2S2(N3O4)2
  • Formula Anonymous: AB2C2D6E8F12
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -378.98561628
  • Final energy per atom: -6.11267123032258
  • 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.