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  1. Third-Parties
  2. MatprojStructure
  3. mp-567741

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-567741
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['P', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-N-P
  • Density: 1.7487794230349305
  • Atomic Density: 0.044096288502220325
  • Unit Cell Volume: 453.5529106716763
  • Molar Volume: 13.656797350862705
  • Full Formula: P2 C4 N6 Cl8
  • Reduced Formula: PC2N3Cl4
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -122.99685051
  • Final energy per atom: -6.1498425255
  • 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.