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  1. Third-Parties
  2. MatprojStructure
  3. mp-568072

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-568072
  • 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: 126
  • Number of elements: 3
  • Element list: ['Rb', 'Mo', 'Se']
  • Chemical System: Mo-Rb-Se
  • Density: 5.856950752232087
  • Atomic Density: 0.04065694987741548
  • Unit Cell Volume: 3099.101147033947
  • Molar Volume: 14.812082013425306
  • Full Formula: Rb10 Mo54 Se62
  • Reduced Formula: Rb5Mo27Se31
  • Formula Anonymous: A5B27C31
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -922.26037147
  • Final energy per atom: -7.319526757698413
  • 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.