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HEAS Data Platform · Materials Science Database

Lu3Al5O12

Alexandria ALEX

Alex-ID: agm003265669 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Lu3Al5O12
Alex-ID
agm003265669
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
855.92
ų
Cell a
10.3598
Å
Cell b
10.3598
Å
Cell c
10.3598
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Al5O12
Lu
12.00 · 15.0%
Al
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7278
eV/atom
Corrected total energy
-665.3837
eV
Raw total energy
-631.6738
eV

Electronic Structure

Indirect band gap
5.0386
eV
Direct band gap
5.0386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Lu3Al5O12

Computed at

2021-12-17 11:15:19.107069

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: agm003265669).

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 agm003265669
data_agm003265669
_cell_length_a     10.35979
_cell_length_b     10.35979
_cell_length_c     10.35979
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       855.91584
_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
  Lu1 Lu 0.37500 0.12500 0.25000 1.00000
  Lu2 Lu 0.75000 0.12500 0.37500 1.00000
  Lu3 Lu 0.25000 0.37500 0.12500 1.00000
  Lu4 Lu 0.12500 0.25000 0.37500 1.00000
  Lu5 Lu 0.37500 0.75000 0.12500 1.00000
  Lu6 Lu 0.12500 0.37500 0.75000 1.00000
  Lu7 Lu 0.62500 0.87500 0.75000 1.00000
  Lu8 Lu 0.25000 0.87500 0.62500 1.00000
  Lu9 Lu 0.75000 0.62500 0.87500 1.00000
  Lu10 Lu 0.87500 0.75000 0.62500 1.00000
  Lu11 Lu 0.62500 0.25000 0.87500 1.00000
  Lu12 Lu 0.87500 0.62500 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
  Al6 Al 0.00000 0.50000 0.50000 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.50000 0.50000 0.50000 1.00000
  Al9 Al 0.62500 0.37500 0.25000 1.00000
  Al10 Al 0.75000 0.37500 0.62500 1.00000
  Al11 Al 0.25000 0.12500 0.87500 1.00000
  Al12 Al 0.87500 0.25000 0.12500 1.00000
  Al13 Al 0.12500 0.87500 0.25000 1.00000
  Al14 Al 0.87500 0.12500 0.75000 1.00000
  Al15 Al 0.25000 0.62500 0.37500 1.00000
  Al16 Al 0.37500 0.25000 0.62500 1.00000
  Al17 Al 0.75000 0.87500 0.12500 1.00000
  Al18 Al 0.12500 0.75000 0.87500 1.00000
  Al19 Al 0.37500 0.62500 0.75000 1.00000
  Al20 Al 0.62500 0.75000 0.37500 1.00000
  O1 O 0.41839 0.82117 0.79743 1.00000
  O2 O 0.87904 0.40278 0.08161 1.00000
  O3 O 0.09722 0.97626 0.67883 1.00000
  O4 O 0.52374 0.62096 0.70257 1.00000
  O5 O 0.67883 0.08161 0.70257 1.00000
  O6 O 0.62096 0.70257 0.52374 1.00000
  O7 O 0.62096 0.41839 0.09722 1.00000
  O8 O 0.70257 0.52374 0.62096 1.00000
  O9 O 0.82117 0.52374 0.40278 1.00000
  O10 O 0.97626 0.79743 0.87904 1.00000
  O11 O 0.79743 0.87904 0.97626 1.00000
  O12 O 0.70257 0.67883 0.08161 1.00000
  O13 O 0.41839 0.09722 0.62096 1.00000
  O14 O 0.40278 0.82117 0.52374 1.00000
  O15 O 0.08161 0.70257 0.67883 1.00000
  O16 O 0.09722 0.62096 0.41839 1.00000
  O17 O 0.52374 0.40278 0.82117 1.00000
  O18 O 0.08161 0.87904 0.40278 1.00000
  O19 O 0.97626 0.67883 0.09722 1.00000
  O20 O 0.17883 0.47626 0.59722 1.00000
  O21 O 0.67883 0.09722 0.97626 1.00000
  O22 O 0.79743 0.41839 0.82117 1.00000
  O23 O 0.40278 0.08161 0.87904 1.00000
  O24 O 0.87904 0.97626 0.79743 1.00000
  O25 O 0.58161 0.17883 0.20257 1.00000
  O26 O 0.12096 0.59722 0.91839 1.00000
  O27 O 0.90278 0.02374 0.32117 1.00000
  O28 O 0.47626 0.37904 0.29743 1.00000
  O29 O 0.32117 0.91839 0.29743 1.00000
  O30 O 0.37904 0.29743 0.47626 1.00000
  O31 O 0.37904 0.58161 0.90278 1.00000
  O32 O 0.29743 0.47626 0.37904 1.00000
  O33 O 0.12096 0.02374 0.20257 1.00000
  O34 O 0.59722 0.91839 0.12096 1.00000
  O35 O 0.20257 0.58161 0.17883 1.00000
  O36 O 0.17883 0.20257 0.58161 1.00000
  O37 O 0.32117 0.90278 0.02374 1.00000
  O38 O 0.02374 0.32117 0.90278 1.00000
  O39 O 0.91839 0.12096 0.59722 1.00000
  O40 O 0.47626 0.59722 0.17883 1.00000
  O41 O 0.90278 0.37904 0.58161 1.00000
  O42 O 0.91839 0.29743 0.32117 1.00000
  O43 O 0.59722 0.17883 0.47626 1.00000
  O44 O 0.58161 0.90278 0.37904 1.00000
  O45 O 0.29743 0.32117 0.91839 1.00000
  O46 O 0.20257 0.12096 0.02374 1.00000
  O47 O 0.02374 0.20257 0.12096 1.00000
  O48 O 0.82117 0.79743 0.41839 1.00000
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