Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203859

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-1203859
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 4
  • Element list: ['Fe', 'B', 'H', 'O']
  • Chemical System: B-Fe-H-O
  • Density: 1.3184469391839764
  • Atomic Density: 0.11230137691909912
  • Unit Cell Volume: 801.4149289089765
  • Molar Volume: 5.362481676728056
  • Full Formula: Fe2 B20 H52 O16
  • Reduced Formula: FeB10(H13O4)2
  • Formula Anonymous: AB8C10D26
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -469.63710412
  • Final energy per atom: -5.218190045777778
  • 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.