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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213675

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-1213675
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Fe', 'B', 'P', 'H', 'O']
  • Chemical System: B-Fe-H-O-P
  • Density: 3.0056108833900823
  • Atomic Density: 0.1017686832230052
  • Unit Cell Volume: 648.5295663635004
  • Molar Volume: 5.917479296458728
  • Full Formula: Fe6 B6 P6 H12 O36
  • Reduced Formula: FeBP(HO3)2
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 152
  • Spacegroup Symbol: P3_121
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -486.10422994
  • Final energy per atom: -7.365215605151515
  • 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.