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LaAl2IO8

Alexandria ALEX

Alex-ID: agm004904652 · Space group: C2/m (#12)

Basic Information

Formula
LaAl2IO8
Alex-ID
agm004904652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.92
ų
Cell a
4.7436
Å
Cell b
4.7431
Å
Cell c
6.9176
Å
α angle
80.25
°
β angle
80.25
°
γ angle
78.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl2IO8
La
1.00 · 8.3%
Al
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-2.4087
eV/atom
Corrected total energy
-82.5384
eV
Raw total energy
-76.9201
eV

Electronic Structure

Indirect band gap
1.4251
eV
Direct band gap
1.4251
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

LaIO5 Al2O3

Computed at

2023-01-01 22:24:57.198544

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: agm004904652).

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 agm004904652
data_agm004904652
_cell_length_a     4.74363
_cell_length_b     4.74306
_cell_length_c     6.91764
_cell_angle_alpha  80.25467
_cell_angle_beta   80.24860
_cell_angle_gamma  78.68920
_cell_volume       148.91621
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.44819 0.44823 0.71527 1.00000
  Al2 Al 0.55181 0.55177 0.28473 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20594 0.76949 0.20831 1.00000
  O2 O 0.74340 0.74287 0.05002 1.00000
  O3 O 0.76911 0.20563 0.20839 1.00000
  O4 O 0.79406 0.23051 0.79169 1.00000
  O5 O 0.25660 0.25713 0.94998 1.00000
  O6 O 0.23089 0.79437 0.79161 1.00000
  O7 O 0.66504 0.66465 0.49644 1.00000
  O8 O 0.33496 0.33535 0.50356 1.00000
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