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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227988

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-1227988
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Ba', 'Be', 'P', 'O']
  • Chemical System: Ba-Be-O-P
  • Density: 3.381631899856284
  • Atomic Density: 0.07667105582885586
  • Unit Cell Volume: 169.55551034823927
  • Molar Volume: 7.8545165380825654
  • Full Formula: Ba1 Be2 P2 O8
  • Reduced Formula: BaBe2(PO4)2
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -100.50219134
  • Final energy per atom: -7.730937795384615
  • 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.