Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1106282

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-1106282
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['K', 'B', 'C', 'N', 'F']
  • Chemical System: B-C-F-K-N
  • Density: 1.3680621367319759
  • Atomic Density: 0.050454554755082946
  • Unit Cell Volume: 356.75669099402023
  • Molar Volume: 11.935772279098966
  • Full Formula: K2 B2 C6 N6 F2
  • Reduced Formula: KBC3N3F
  • Formula Anonymous: ABCD3E3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -136.17617091
  • Final energy per atom: -7.565342828333333
  • 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.