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CeAl8O16

Alexandria ALEX

Alex-ID: agm005254040 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
CeAl8O16
Alex-ID
agm005254040
Elements
3
Sites
25
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
374.57
ų
Cell a
3.5816
Å
Cell b
3.6594
Å
Cell c
28.5786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl8O16
Ce
1.00 · 4.0%
Al
8.00 · 32.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.8006
eV/atom
Formation energy
-2.4388
eV/atom
Corrected total energy
-176.2000
eV
Raw total energy
-164.9633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.9735
Total magnetisation
3.7280
μB

Additional Information

Prototype ID

AB8C16_15_spg25

Decomposition

CeO4 Al2O3

Computed at

2023-05-10 09:12:09.248106

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: agm005254040).

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 agm005254040
data_agm005254040
_cell_length_a     3.58163
_cell_length_b     3.65941
_cell_length_c     28.57859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.56949
_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
  Ce1 Ce 0.50000 0.00000 0.31230 1.00000
  Al1 Al 0.00000 0.50000 0.99636 1.00000
  Al2 Al 0.00000 0.50000 0.11712 1.00000
  Al3 Al 0.00000 0.50000 0.23865 1.00000
  Al4 Al 0.00000 0.50000 0.50742 1.00000
  Al5 Al 0.00000 0.50000 0.62863 1.00000
  Al6 Al 0.00000 0.50000 0.38595 1.00000
  Al7 Al 0.00000 0.50000 0.75144 1.00000
  Al8 Al 0.00000 0.50000 0.87470 1.00000
  O1 O 0.00000 0.50000 0.05994 1.00000
  O2 O 0.00000 0.50000 0.31226 1.00000
  O3 O 0.00000 0.50000 0.56449 1.00000
  O4 O 0.00000 0.50000 0.68993 1.00000
  O5 O 0.00000 0.50000 0.81302 1.00000
  O6 O 0.00000 0.50000 0.93603 1.00000
  O7 O 0.50000 0.50000 0.25010 1.00000
  O8 O 0.50000 0.50000 0.37443 1.00000
  O9 O 0.50000 0.50000 0.62742 1.00000
  O10 O 0.50000 0.50000 0.75150 1.00000
  O11 O 0.50000 0.50000 0.87333 1.00000
  O12 O 0.00000 0.00000 0.99845 1.00000
  O13 O 0.00000 0.50000 0.17371 1.00000
  O14 O 0.00000 0.00000 0.25070 1.00000
  O15 O 0.00000 0.50000 0.45082 1.00000
  O16 O 0.00000 0.00000 0.37379 1.00000
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