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  1. Third-Parties
  2. MatprojStructure
  3. mp-11166

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-11166
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['Ba', 'Zn', 'C', 'O', 'F']
  • Chemical System: Ba-C-F-O-Zn
  • Density: 4.701312513003451
  • Atomic Density: 0.07531237634778579
  • Unit Cell Volume: 212.4484815897116
  • Molar Volume: 7.996216627384449
  • Full Formula: Ba2 Zn2 C2 O6 F4
  • Reduced Formula: BaZnCO3F2
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -105.51373841
  • Final energy per atom: -6.594608650625
  • 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.