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  1. Third-Parties
  2. MatprojStructure
  3. mp-618788

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-618788
  • 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: 30
  • Number of elements: 3
  • Element list: ['Ba', 'Cu', 'P']
  • Chemical System: Ba-Cu-P
  • Density: 6.876019061836566
  • Atomic Density: 0.06926929355643706
  • Unit Cell Volume: 433.0923336984452
  • Molar Volume: 8.693809985363096
  • Full Formula: Ba2 Cu20 P8
  • Reduced Formula: Ba(Cu5P2)2
  • Formula Anonymous: AB4C10
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -135.57585243
  • Final energy per atom: -4.519195081
  • 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.