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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223502

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-1223502
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:40 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'V', 'Cl', 'O']
  • Chemical System: Ba-Cl-K-O-V
  • Density: 4.070007466589831
  • Atomic Density: 0.056586938303679134
  • Unit Cell Volume: 459.46999041490017
  • Molar Volume: 10.642280604901462
  • Full Formula: K2 Ba4 V4 Cl2 O14
  • Reduced Formula: KBa2V2ClO7
  • Formula Anonymous: ABC2D2E7
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -191.98666942
  • Final energy per atom: -7.38410267
  • 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.