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  1. Third-Parties
  2. MatprojStructure
  3. mp-532273

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-532273
  • 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: 68
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'S']
  • Chemical System: Ba-Mo-S
  • Density: 5.194627370406373
  • Atomic Density: 0.04669567293184706
  • Unit Cell Volume: 1456.2377139150963
  • Molar Volume: 12.896571313554883
  • Full Formula: Ba8 Mo24 S36
  • Reduced Formula: Ba2(Mo2S3)3
  • Formula Anonymous: A2B6C9
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -513.8055171
  • Final energy per atom: -7.555963486764705
  • 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.