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  1. Third-Parties
  2. MatprojStructure
  3. mp-6870

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-6870
  • 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: 9
  • Number of elements: 5
  • Element list: ['K', 'Be', 'B', 'O', 'F']
  • Chemical System: B-Be-F-K-O
  • Density: 2.2928308449159993
  • Atomic Density: 0.0807320367950959
  • Unit Cell Volume: 111.47990757179446
  • Molar Volume: 7.459418836768179
  • Full Formula: K1 Be2 B1 O3 F2
  • Reduced Formula: KBe2BO3F2
  • Formula Anonymous: ABC2D2E3
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -62.50386805
  • Final energy per atom: -6.9448742277777775
  • 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.