Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227142

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-1227142
  • 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: 14
  • Number of elements: 4
  • Element list: ['Ca', 'Nd', 'Fe', 'O']
  • Chemical System: Ca-Fe-Nd-O
  • Density: 5.437976931404904
  • Atomic Density: 0.07536687212467677
  • Unit Cell Volume: 185.75800753466712
  • Molar Volume: 7.9904347762207575
  • Full Formula: Ca2 Nd2 Fe2 O8
  • Reduced Formula: CaNdFeO4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -110.38197227
  • Final energy per atom: -7.884426590714286
  • 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.