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  1. Third-Parties
  2. MatprojStructure
  3. mp-557801

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-557801
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 6
  • Element list: ['K', 'Ba', 'Ca', 'V', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-K-O-V
  • Density: 3.7879640571768127
  • Atomic Density: 0.06531395912276045
  • Unit Cell Volume: 1408.580971597235
  • Molar Volume: 9.220296611756643
  • Full Formula: K2 Ba6 Ca8 V14 Cu6 O56
  • Reduced Formula: KBa3Ca4V7Cu3O28
  • Formula Anonymous: AB3C3D4E7F28
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -699.34684717
  • Final energy per atom: -7.601596164891305
  • 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.