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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104001

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-1104001
  • 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: 14
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'Se']
  • Chemical System: Ba-Mo-Se
  • Density: 6.767523260366471
  • Atomic Density: 0.04309262972538816
  • Unit Cell Volume: 324.88154213879073
  • Molar Volume: 13.974874122040495
  • Full Formula: Ba2 Mo6 Se6
  • Reduced Formula: Ba(MoSe)3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -104.01821142
  • Final energy per atom: -7.429872244285714
  • 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.