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  1. Third-Parties
  2. MatprojStructure
  3. mp-1522546

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-1522546
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Sm', 'Nb', 'O']
  • Chemical System: Ba-Ca-Nb-O-Sm
  • Density: 5.668891985122318
  • Atomic Density: 0.06607508116616076
  • Unit Cell Volume: 302.68596946109636
  • Molar Volume: 9.114087570858919
  • Full Formula: Ba2 Ca2 Sm2 Nb2 O12
  • Reduced Formula: BaCaSmNbO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -164.43532311
  • Final energy per atom: -8.221766155500001
  • 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.