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  1. Third-Parties
  2. MatprojStructure
  3. mp-581739

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-581739
  • 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: 98
  • Number of elements: 3
  • Element list: ['Cs', 'Mo', 'Se']
  • Chemical System: Cs-Mo-Se
  • Density: 5.838672330395419
  • Atomic Density: 0.0383263833864482
  • Unit Cell Volume: 2556.9853281447827
  • Molar Volume: 15.712781191165991
  • Full Formula: Cs10 Mo42 Se46
  • Reduced Formula: Cs5Mo21Se23
  • Formula Anonymous: A5B21C23
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -714.05500074
  • Final energy per atom: -7.286275517755102
  • 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.