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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195714

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-1195714
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'H', 'N']
  • Chemical System: Ca-H-N-P
  • Density: 2.721993151182544
  • Atomic Density: 0.09472115371817386
  • Unit Cell Volume: 485.63597669919557
  • Molar Volume: 6.357756977831817
  • Full Formula: Ca2 P12 H8 N24
  • Reduced Formula: CaP6(HN3)4
  • Formula Anonymous: AB4C6D12
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -330.20859961
  • Final energy per atom: -7.1784478176086965
  • 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.