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  1. Third-Parties
  2. MatprojStructure
  3. mp-850829

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-850829
  • 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: 44
  • Number of elements: 4
  • Element list: ['P', 'H', 'N', 'Cl']
  • Chemical System: Cl-H-N-P
  • Density: 1.5480815933089838
  • Atomic Density: 0.09882343821349533
  • Unit Cell Volume: 445.2385061218337
  • Molar Volume: 6.093838535540464
  • Full Formula: P4 H24 N14 Cl2
  • Reduced Formula: P2H12N7Cl
  • Formula Anonymous: AB2C7D12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -107.78621128999998
  • Final energy per atom: -2.4496866202272725
  • 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.