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  1. Third-Parties
  2. MatprojStructure
  3. mp-556604

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-556604
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Ba', 'Cu', 'P', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O-P
  • Density: 4.230464616555359
  • Atomic Density: 0.061519242425842
  • Unit Cell Volume: 520.1624522371875
  • Molar Volume: 9.78903595449725
  • Full Formula: Ba4 Cu4 P4 Cl4 O16
  • Reduced Formula: BaCuPClO4
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -212.36813405
  • Final energy per atom: -6.6365041890625
  • 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.