Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-17836

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-17836
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Be', 'O']
  • Chemical System: Ba-Be-Nd-O
  • Density: 6.868729707875828
  • Atomic Density: 0.07231264962678742
  • Unit Cell Volume: 497.8382093008551
  • Molar Volume: 8.327921589211364
  • Full Formula: Ba4 Nd8 Be4 O20
  • Reduced Formula: BaNd2BeO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -283.46056992
  • Final energy per atom: -7.8739047200000005
  • 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.