Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1078159

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-1078159
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Ce', 'Fe', 'Se', 'O']
  • Chemical System: Ce-Fe-O-Se
  • Density: 6.393907933642377
  • Atomic Density: 0.05124282269426325
  • Unit Cell Volume: 136.6044966290209
  • Molar Volume: 11.752164387841562
  • Full Formula: Ce2 Fe1 Se2 O2
  • Reduced Formula: Ce2Fe(SeO)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -54.49314905
  • Final energy per atom: -7.7847355785714285
  • 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.