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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227538

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-1227538
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Nb', 'Fe', 'O']
  • Chemical System: Ca-Fe-Nb-O-Zr
  • Density: 4.759833593059207
  • Atomic Density: 0.08042569223492162
  • Unit Cell Volume: 547.0888565245668
  • Molar Volume: 7.487832050496332
  • Full Formula: Ca4 Zr4 Nb4 Fe4 O28
  • Reduced Formula: CaZrNbFeO7
  • Formula Anonymous: ABCDE7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -389.78320513
  • Final energy per atom: -8.8587092075
  • 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.