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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203898

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-1203898
  • 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: 52
  • Number of elements: 6
  • Element list: ['Cu', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-Cu-H-N-O-S
  • Density: 1.8988565966547202
  • Atomic Density: 0.06890536068595904
  • Unit Cell Volume: 754.6582658059597
  • Molar Volume: 8.739727504578816
  • Full Formula: Cu4 H16 C8 S8 N8 O8
  • Reduced Formula: CuH4C2S2(NO)2
  • Formula Anonymous: AB2C2D2E2F4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -309.87151467
  • Final energy per atom: -5.959067589807693
  • 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.