Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-757463

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-757463
  • 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: 60
  • Number of elements: 6
  • Element list: ['Cs', 'Fe', 'B', 'P', 'H', 'O']
  • Chemical System: B-Cs-Fe-H-O-P
  • Density: 3.3695285098284984
  • Atomic Density: 0.07487527730834696
  • Unit Cell Volume: 801.3325914361762
  • Molar Volume: 8.042896102007038
  • Full Formula: Cs4 Fe4 B4 P8 H4 O36
  • Reduced Formula: CsFeBP2HO9
  • Formula Anonymous: ABCDE2F9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -447.27692791
  • Final energy per atom: -7.4546154651666665
  • 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.