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  1. Third-Parties
  2. MatprojStructure
  3. mp-683950

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-683950
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 158
  • Number of elements: 4
  • Element list: ['Ca', 'Pr', 'Cu', 'O']
  • Chemical System: Ca-Cu-O-Pr
  • Density: 5.152579023892952
  • Atomic Density: 0.07793173519549461
  • Unit Cell Volume: 2027.4153989212639
  • Molar Volume: 7.727456272971773
  • Full Formula: Ca20 Pr8 Cu48 O82
  • Reduced Formula: Ca10Pr4Cu24O41
  • Formula Anonymous: A4B10C24D41
  • Spacegroup Number: 66
  • Spacegroup Symbol: Cccm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -974.70001051
  • Final energy per atom: -6.168987408291139
  • 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.