Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227632

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-1227632
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['Ba', 'Zn', 'Fe', 'O']
  • Chemical System: Ba-Fe-O-Zn
  • Density: 5.4013351772375895
  • Atomic Density: 0.08658236670829338
  • Unit Cell Volume: 438.8884416618763
  • Molar Volume: 6.955389404275967
  • Full Formula: Ba2 Zn2 Fe12 O22
  • Reduced Formula: BaZnFe6O11
  • Formula Anonymous: ABC6D11
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -285.70428227
  • Final energy per atom: -7.518533743947369
  • 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.