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  1. Third-Parties
  2. MatprojStructure
  3. mp-985582

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-985582
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Li', 'P', 'S', 'I']
  • Chemical System: I-Li-P-S
  • Density: 2.1538960242155563
  • Atomic Density: 0.046859581898807165
  • Unit Cell Volume: 277.4245836864994
  • Molar Volume: 12.851460717265377
  • Full Formula: Li6 P1 S5 I1
  • Reduced Formula: Li6PS5I
  • Formula Anonymous: ABC5D6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -55.64302005
  • Final energy per atom: -4.2802323115384615
  • 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.