Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-723540

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-723540
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['K', 'Bi', 'H', 'Cl', 'F']
  • Chemical System: Bi-Cl-F-H-K
  • Density: 2.462068555555758
  • Atomic Density: 0.040459886919645985
  • Unit Cell Volume: 1087.4968604678688
  • Molar Volume: 14.884225385899057
  • Full Formula: K12 Bi2 H6 Cl16 F8
  • Reduced Formula: K6BiH3(Cl2F)4
  • Formula Anonymous: AB3C4D6E8
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -179.49229874
  • Final energy per atom: -4.079370425909091
  • 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.