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  1. Third-Parties
  2. MatprojStructure
  3. mp-683997

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-683997
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Ce', 'Nb', 'S', 'O']
  • Chemical System: Ce-Nb-O-S
  • Density: 5.773268448380142
  • Atomic Density: 0.056788700394453585
  • Unit Cell Volume: 774.8020238951863
  • Molar Volume: 10.604470111431127
  • Full Formula: Ce12 Nb4 S12 O16
  • Reduced Formula: Ce3NbS3O4
  • Formula Anonymous: AB3C3D4
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -371.11872188
  • Final energy per atom: -8.434516406363636
  • 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.