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  1. Third-Parties
  2. MatprojStructure
  3. mp-568707

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-568707
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['Cs', 'Pr', 'Nb', 'Br', 'N']
  • Chemical System: Br-Cs-N-Nb-Pr
  • Density: 4.93879205755282
  • Atomic Density: 0.03427766996062175
  • Unit Cell Volume: 1867.104738260311
  • Molar Volume: 17.568699292916488
  • Full Formula: Cs2 Pr18 Nb2 Br30 N12
  • Reduced Formula: CsPr9Nb(Br5N2)3
  • Formula Anonymous: ABC6D9E15
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -391.1574056
  • Final energy per atom: -6.1118344625
  • 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.