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HEAS Data Platform · Materials Science Database

La12Be3O5

Alexandria ALEX

Alex-ID: agm001817883 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La12Be3O5
Alex-ID
agm001817883
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,064.54
ų
Cell a
13.8936
Å
Cell b
13.8936
Å
Cell c
13.8936
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Be3O5
Be
12.00 · 15.0%
O
20.00 · 25.0%
La
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-1.4546
eV/atom
Corrected total energy
-496.7641
eV
Raw total energy
-482.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
75.4205
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

La2O3 LaBe13 La

Computed at

2021-07-21 07:36:34.589051

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001817883).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm001817883
data_agm001817883
_cell_length_a     13.89361
_cell_length_b     13.89361
_cell_length_c     13.89361
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2064.54212
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.75000 0.37500 0.12500 1.00000
  Be2 Be 0.87500 0.75000 0.12500 1.00000
  Be3 Be 0.37500 0.75000 0.62500 1.00000
  Be4 Be 0.25000 0.12500 0.37500 1.00000
  Be5 Be 0.87500 0.12500 0.25000 1.00000
  Be6 Be 0.37500 0.62500 0.25000 1.00000
  Be7 Be 0.62500 0.37500 0.75000 1.00000
  Be8 Be 0.12500 0.87500 0.75000 1.00000
  Be9 Be 0.75000 0.87500 0.62500 1.00000
  Be10 Be 0.62500 0.25000 0.37500 1.00000
  Be11 Be 0.12500 0.25000 0.87500 1.00000
  Be12 Be 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  La1 La 0.70511 0.11396 0.02051 1.00000
  La2 La 0.31540 0.52051 0.40655 1.00000
  La3 La 0.97949 0.38604 0.29489 1.00000
  La4 La 0.52051 0.20511 0.11396 1.00000
  La5 La 0.59116 0.70511 0.68460 1.00000
  La6 La 0.97949 0.59345 0.18460 1.00000
  La7 La 0.31540 0.79489 0.40884 1.00000
  La8 La 0.09345 0.90884 0.11396 1.00000
  La9 La 0.59345 0.97949 0.68460 1.00000
  La10 La 0.70511 0.59116 0.18460 1.00000
  La11 La 0.79489 0.47949 0.38604 1.00000
  La12 La 0.81540 0.90655 0.02051 1.00000
  La13 La 0.11396 0.70511 0.52051 1.00000
  La14 La 0.38604 0.40655 0.09116 1.00000
  La15 La 0.09116 0.90655 0.38604 1.00000
  La16 La 0.40884 0.11396 0.59345 1.00000
  La17 La 0.09116 0.18460 0.20511 1.00000
  La18 La 0.47949 0.68460 0.09345 1.00000
  La19 La 0.81540 0.90884 0.29489 1.00000
  La20 La 0.11396 0.40884 0.09345 1.00000
  La21 La 0.38604 0.97949 0.79489 1.00000
  La22 La 0.59345 0.61396 0.40884 1.00000
  La23 La 0.90655 0.81540 0.52051 1.00000
  La24 La 0.79489 0.31540 0.90884 1.00000
  La25 La 0.40655 0.38604 0.59116 1.00000
  La26 La 0.09345 0.18460 0.47949 1.00000
  La27 La 0.20511 0.68460 0.09116 1.00000
  La28 La 0.18460 0.09116 0.70511 1.00000
  La29 La 0.61396 0.02051 0.20511 1.00000
  La30 La 0.88604 0.59116 0.90655 1.00000
  La31 La 0.52051 0.31540 0.90655 1.00000
  La32 La 0.59116 0.88604 0.40655 1.00000
  La33 La 0.90884 0.81540 0.79489 1.00000
  La34 La 0.90884 0.09345 0.61396 1.00000
  La35 La 0.88604 0.29489 0.47949 1.00000
  La36 La 0.18460 0.09345 0.97949 1.00000
  La37 La 0.61396 0.59345 0.90884 1.00000
  La38 La 0.40655 0.02051 0.31540 1.00000
  La39 La 0.29489 0.40884 0.81540 1.00000
  La40 La 0.20511 0.52051 0.61396 1.00000
  La41 La 0.90655 0.09116 0.88604 1.00000
  La42 La 0.68460 0.20511 0.59116 1.00000
  La43 La 0.47949 0.79489 0.88604 1.00000
  La44 La 0.02051 0.40655 0.81540 1.00000
  La45 La 0.40884 0.29489 0.31540 1.00000
  La46 La 0.02051 0.61396 0.70511 1.00000
  La47 La 0.68460 0.47949 0.59345 1.00000
  La48 La 0.29489 0.88604 0.97949 1.00000
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