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  1. Third-Parties
  2. MatprojStructure
  3. mp-558828

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-558828
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'B', 'O']
  • Chemical System: B-K-Nb-O
  • Density: 3.6454724370860956
  • Atomic Density: 0.07202266927010667
  • Unit Cell Volume: 277.6903467017306
  • Molar Volume: 8.361451777655118
  • Full Formula: K3 Nb3 B2 O12
  • Reduced Formula: K3Nb3(BO6)2
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -163.98364851
  • Final energy per atom: -8.1991824255
  • 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.