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  1. Third-Parties
  2. MatprojStructure
  3. mp-647342

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-647342
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 5
  • Element list: ['Sb', 'P', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-N-P-Sb
  • Density: 2.0147635304218166
  • Atomic Density: 0.03486082325543298
  • Unit Cell Volume: 1319.5328080162594
  • Molar Volume: 17.274809363721676
  • Full Formula: Sb2 P6 C2 N6 Cl30
  • Reduced Formula: SbP3C(NCl5)3
  • Formula Anonymous: ABC3D3E15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -210.65013209
  • Final energy per atom: -4.579350697608696
  • 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.