Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214173

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-1214173
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ca', 'Cr', 'Fe', 'O']
  • Chemical System: Ca-Cr-Fe-O
  • Density: 3.8755713432116576
  • Atomic Density: 0.07837975741285935
  • Unit Cell Volume: 459.3022635981477
  • Molar Volume: 7.683285785485193
  • Full Formula: Ca8 Cr4 Fe4 O20
  • Reduced Formula: Ca2CrFeO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -281.46651507
  • Final energy per atom: -7.8185143075
  • 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.