Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227511

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-1227511
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:40 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Ca', 'Ce', 'Mn', 'O']
  • Chemical System: Ca-Ce-Mn-O
  • Density: 5.337665186638479
  • Atomic Density: 0.07522129666004135
  • Unit Cell Volume: 372.2350084783105
  • Molar Volume: 8.005898631629211
  • Full Formula: Ca4 Ce4 Mn4 O16
  • Reduced Formula: CaCeMnO4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -223.81343324
  • Final energy per atom: -7.993336901428571
  • 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.