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  1. Third-Parties
  2. MatprojStructure
  3. mp-28057

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-28057
  • 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: 84
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'S']
  • Chemical System: Ba-Bi-S
  • Density: 5.6778863416183265
  • Atomic Density: 0.03501601723570228
  • Unit Cell Volume: 2398.9021776683876
  • Molar Volume: 17.198245932606618
  • Full Formula: Ba12 Bi24 S48
  • Reduced Formula: Ba(BiS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -413.08209464
  • Final energy per atom: -4.917643983809524
  • 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.