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  1. Third-Parties
  2. MatprojStructure
  3. mp-39888

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-39888
  • 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: 20
  • Number of elements: 5
  • Element list: ['Nd', 'Ti', 'Fe', 'Cu', 'O']
  • Chemical System: Cu-Fe-Nd-O-Ti
  • Density: 5.735119018328867
  • Atomic Density: 0.09510340091889388
  • Unit Cell Volume: 210.29742161435854
  • Molar Volume: 6.332203372133669
  • Full Formula: Nd1 Ti3 Fe1 Cu3 O12
  • Reduced Formula: NdTi3Fe(CuO4)3
  • Formula Anonymous: ABC3D3E12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -159.17948011
  • Final energy per atom: -7.958974005499999
  • 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.