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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228368

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-1228368
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'Se']
  • Chemical System: Ba-Bi-Se
  • Density: 6.540898582018993
  • Atomic Density: 0.031688684280567925
  • Unit Cell Volume: 1420.0652700369392
  • Molar Volume: 19.004073210110796
  • Full Formula: Ba6 Bi13 Se26
  • Reduced Formula: Ba6(BiSe2)13
  • Formula Anonymous: A6B13C26
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -202.20963826
  • Final energy per atom: -4.4935475168888885
  • 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.