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  1. Third-Parties
  2. MatprojStructure
  3. mp-558478

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-558478
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['La', 'Nb', 'Se', 'O', 'F']
  • Chemical System: F-La-Nb-O-Se
  • Density: 6.080346204131484
  • Atomic Density: 0.05709930731576853
  • Unit Cell Volume: 840.6406707274421
  • Molar Volume: 10.546784266044726
  • Full Formula: La12 Nb4 Se8 O16 F8
  • Reduced Formula: La3NbSe2(O2F)2
  • Formula Anonymous: AB2C2D3E4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -387.17198507
  • Final energy per atom: -8.066083022291666
  • 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.