Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-721034

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-721034
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Na', 'Fe', 'Si', 'B', 'H', 'O']
  • Chemical System: B-Fe-H-Na-O-Si
  • Density: 3.4448710663118973
  • Atomic Density: 0.08809574524849824
  • Unit Cell Volume: 590.266872177762
  • Molar Volume: 6.835904211960405
  • Full Formula: Na1 Fe9 Si6 B3 H2 O31
  • Reduced Formula: NaFe9Si6B3H2O31
  • Formula Anonymous: AB2C3D6E9F31
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -414.81043519
  • Final energy per atom: -7.977123753653847
  • 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.