Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200199

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-1200199
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['K', 'Be', 'Ni', 'O', 'F']
  • Chemical System: Be-F-K-Ni-O
  • Density: 2.3736882513952158
  • Atomic Density: 0.06741135913794187
  • Unit Cell Volume: 563.7032168753892
  • Molar Volume: 8.933421365495795
  • Full Formula: K4 Be4 Ni2 O12 F16
  • Reduced Formula: K2Be2Ni(O3F4)2
  • Formula Anonymous: AB2C2D6E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -180.27796744
  • Final energy per atom: -4.744157037894737
  • 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.