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  1. Third-Parties
  2. MatprojStructure
  3. mp-1222346

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-1222346
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Li', 'Mo', 'Se', 'S']
  • Chemical System: Li-Mo-S-Se
  • Density: 5.484452367439375
  • Atomic Density: 0.053106114475832085
  • Unit Cell Volume: 282.4533511452115
  • Molar Volume: 11.339825591534472
  • Full Formula: Li1 Mo6 Se2 S6
  • Reduced Formula: LiMo6(SeS3)2
  • Formula Anonymous: AB2C6D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -113.36446003
  • Final energy per atom: -7.5576306686666666
  • 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.