Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-505478

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-505478
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 6
  • Element list: ['Na', 'Fe', 'B', 'P', 'H', 'O']
  • Chemical System: B-Fe-H-Na-O-P
  • Density: 2.863563209980865
  • Atomic Density: 0.09866341018059711
  • Unit Cell Volume: 364.8769076003382
  • Molar Volume: 6.103722493452086
  • Full Formula: Na2 Fe2 B2 P4 H6 O20
  • Reduced Formula: NaFeBP2H3O10
  • Formula Anonymous: ABCD2E3F10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -254.91323817
  • Final energy per atom: -7.0809232825
  • 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.