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  1. Third-Parties
  2. MatprojStructure
  3. mp-699932

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-699932
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 180
  • Number of elements: 6
  • Element list: ['Ba', 'Li', 'Mo', 'P', 'Cl', 'O']
  • Chemical System: Ba-Cl-Li-Mo-O-P
  • Density: 3.675849729936488
  • Atomic Density: 0.0657799493649361
  • Unit Cell Volume: 2736.3961471206107
  • Molar Volume: 9.154979318378881
  • Full Formula: Ba12 Li8 Mo16 P24 Cl8 O112
  • Reduced Formula: Ba3Li2Mo4P6(ClO14)2
  • Formula Anonymous: A2B2C3D4E6F28
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -1386.49593043
  • Final energy per atom: -7.702755169055556
  • 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.