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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197658

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-1197658
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 216
  • Number of elements: 3
  • Element list: ['Ba', 'Cu', 'P']
  • Chemical System: Ba-Cu-P
  • Density: 4.962153755561467
  • Atomic Density: 0.05300168161141934
  • Unit Cell Volume: 4075.342393541383
  • Molar Volume: 11.36216923106552
  • Full Formula: Ba32 Cu64 P120
  • Reduced Formula: Ba4Cu8P15
  • Formula Anonymous: A4B8C15
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1076.74048049
  • Final energy per atom: -4.984909631898148
  • 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.