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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195775

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-1195775
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 6
  • Element list: ['B', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: B-F-H-N-O-P
  • Density: 2.071743857044673
  • Atomic Density: 0.10482902238934616
  • Unit Cell Volume: 457.88846357569645
  • Molar Volume: 5.744726625068702
  • Full Formula: B4 P4 H16 N4 O16 F4
  • Reduced Formula: BPH4NO4F
  • Formula Anonymous: ABCDE4F4
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -315.0550195
  • Final energy per atom: -6.563646239583334
  • 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.