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  1. Third-Parties
  2. MatprojStructure
  3. mp-505172

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-505172
  • 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: 24
  • Number of elements: 4
  • Element list: ['Na', 'Zr', 'Cu', 'Se']
  • Chemical System: Cu-Na-Se-Zr
  • Density: 5.001285942992479
  • Atomic Density: 0.04358257481054086
  • Unit Cell Volume: 550.6788000555528
  • Molar Volume: 13.817771864510144
  • Full Formula: Na4 Zr4 Cu4 Se12
  • Reduced Formula: NaZrCuSe3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -128.80974374
  • Final energy per atom: -5.367072655833333
  • 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.