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  1. Third-Parties
  2. MatprojStructure
  3. mp-1247881

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-1247881
  • 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: 9
  • Number of elements: 3
  • Element list: ['Ba', 'Cu', 'P']
  • Chemical System: Ba-Cu-P
  • Density: 0.14136784074815095
  • Atomic Density: 0.001319787513610356
  • Unit Cell Volume: 6819.279548553974
  • Molar Volume: 456.2962369242365
  • Full Formula: Ba1 Cu6 P2
  • Reduced Formula: Ba(Cu3P)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -11.59121438
  • Final energy per atom: -1.2879127088888889
  • 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.