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  1. Third-Parties
  2. MatprojStructure
  3. mp-559757

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-559757
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O
  • Density: 5.177501748453996
  • Atomic Density: 0.05088842662730754
  • Unit Cell Volume: 432.3183375489634
  • Molar Volume: 11.834008553859324
  • Full Formula: Ba6 Cu4 Cl4 O8
  • Reduced Formula: Ba3Cu2(ClO2)2
  • Formula Anonymous: A2B2C3D4
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -124.33937776
  • Final energy per atom: -5.651789898181819
  • 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.