Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202625

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-1202625
  • 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: 46
  • Number of elements: 5
  • Element list: ['Ba', 'Nd', 'Al', 'B', 'O']
  • Chemical System: Al-B-Ba-Nd-O
  • Density: 4.058232283526988
  • Atomic Density: 0.09323327215177338
  • Unit Cell Volume: 493.38609423808623
  • Molar Volume: 6.459218496800827
  • Full Formula: Ba2 Nd2 Al3 B12 O27
  • Reduced Formula: Ba2Nd2Al3(B4O9)3
  • Formula Anonymous: A2B2C3D12E27
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -371.07744425
  • Final energy per atom: -8.066900961956522
  • 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.