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La6Al2O

Alexandria ALEX

Alex-ID: agm005776916 · Space group: Fm-3m (#225)

Basic Information

Formula
La6Al2O
Alex-ID
agm005776916
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
258.46
ų
Cell a
7.1499
Å
Cell b
7.1499
Å
Cell c
7.1500
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Al2O
La
6.00 · 66.7%
Al
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.8039
eV/atom
Corrected total energy
-49.2494
eV
Raw total energy
-48.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.0822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

LaAl La3AlO La

Computed at

2023-07-09 02:59:21.764396

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: agm005776916).

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 agm005776916
data_agm005776916
_cell_length_a     7.14985
_cell_length_b     7.14985
_cell_length_c     7.14998
_cell_angle_alpha  59.99990
_cell_angle_beta   59.99989
_cell_angle_gamma  60.00179
_cell_volume       258.45763
_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
  La1 La 0.25194 0.25194 0.74747 1.00000
  La2 La 0.25222 0.74816 0.25179 1.00000
  La3 La 0.74778 0.25184 0.74821 1.00000
  La4 La 0.74816 0.25222 0.25179 1.00000
  La5 La 0.25184 0.74778 0.74821 1.00000
  La6 La 0.74806 0.74806 0.25253 1.00000
  Al1 Al 0.25000 0.25000 0.24989 1.00000
  Al2 Al 0.75000 0.75000 0.75011 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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