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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203485

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-1203485
  • 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: 140
  • Number of elements: 4
  • Element list: ['Fe', 'B', 'H', 'O']
  • Chemical System: B-Fe-H-O
  • Density: 3.4934723783635606
  • Atomic Density: 0.12121722491875966
  • Unit Cell Volume: 1154.951370102959
  • Molar Volume: 4.968056944082053
  • Full Formula: Fe12 B44 H4 O80
  • Reduced Formula: Fe3B11HO20
  • Formula Anonymous: AB3C11D20
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1162.00419716
  • Final energy per atom: -8.300029979714287
  • 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.