Ce4Al2O9
Alexandria ALEXAlex-ID: agm005272170 · Space group: P2_1/c (#14)
Basic Information
Formula
Ce4Al2O9
Alex-ID
agm005272170
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
928.83
ų
Cell a
7.8249
Å
Cell b
10.9692
Å
Cell c
11.4722
Å
α angle
90.00
°
β angle
109.39
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce4Al2O9
Ce
16.00 · 26.7%
Al
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.6615
eV/atom
Corrected total energy
-523.0917
eV
Raw total energy
-497.8093
eV
Electronic Structure
Indirect band gap
0.0034
eV
Direct band gap
0.0034
eV
DOS at Fermi level
68.8506
Total magnetisation
8.6613
μB
Additional Information
Prototype ID
A2B4C9_26_spg14
Decomposition
Ce4Al2O9
Computed at
2023-05-04 11:41:47.186465
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: agm005272170).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005272170
data_agm005272170
_cell_length_a 7.82487
_cell_length_b 10.96919
_cell_length_c 11.47224
_cell_angle_alpha 90.00000
_cell_angle_beta 109.39194
_cell_angle_gamma 90.00000
_cell_volume 928.82921
_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 0.52218 0.40128 0.28822 1.00000
Ce2 Ce 0.47782 0.90128 0.21178 1.00000
Ce3 Ce 0.47782 0.59872 0.71178 1.00000
Ce4 Ce 0.52218 0.09872 0.78822 1.00000
Ce5 Ce 0.02455 0.41380 0.30706 1.00000
Ce6 Ce 0.97545 0.91380 0.19294 1.00000
Ce7 Ce 0.97545 0.58620 0.69294 1.00000
Ce8 Ce 0.02455 0.08620 0.80706 1.00000
Ce9 Ce 0.33448 0.37507 0.92719 1.00000
Ce10 Ce 0.66552 0.87507 0.57281 1.00000
Ce11 Ce 0.66552 0.62493 0.07281 1.00000
Ce12 Ce 0.33448 0.12493 0.42719 1.00000
Ce13 Ce 0.83686 0.37407 0.91756 1.00000
Ce14 Ce 0.16314 0.87407 0.58244 1.00000
Ce15 Ce 0.16314 0.62593 0.08244 1.00000
Ce16 Ce 0.83686 0.12593 0.41756 1.00000
Al1 Al 0.22350 0.30993 0.62882 1.00000
Al2 Al 0.77650 0.80993 0.87118 1.00000
Al3 Al 0.77650 0.69007 0.37118 1.00000
Al4 Al 0.22350 0.19007 0.12882 1.00000
Al5 Al 0.65045 0.31196 0.61961 1.00000
Al6 Al 0.34955 0.81196 0.88039 1.00000
Al7 Al 0.34955 0.68804 0.38039 1.00000
Al8 Al 0.65045 0.18804 0.11961 1.00000
O1 O 0.78274 0.27821 0.24626 1.00000
O2 O 0.21726 0.77821 0.25374 1.00000
O3 O 0.21726 0.72179 0.75374 1.00000
O4 O 0.78274 0.22179 0.74626 1.00000
O5 O 0.22677 0.27668 0.26103 1.00000
O6 O 0.77323 0.77668 0.23897 1.00000
O7 O 0.77323 0.72332 0.73897 1.00000
O8 O 0.22677 0.22332 0.76103 1.00000
O9 O 0.22089 0.46391 0.67234 1.00000
O10 O 0.77911 0.96391 0.82766 1.00000
O11 O 0.77911 0.53609 0.32766 1.00000
O12 O 0.22089 0.03609 0.17234 1.00000
O13 O 0.07727 0.26968 0.48087 1.00000
O14 O 0.92273 0.76968 0.01913 1.00000
O15 O 0.92273 0.73032 0.51913 1.00000
O16 O 0.07727 0.23032 0.98087 1.00000
O17 O 0.43291 0.26128 0.61633 1.00000
O18 O 0.56709 0.76128 0.88367 1.00000
O19 O 0.56709 0.73872 0.38367 1.00000
O20 O 0.43291 0.23872 0.11633 1.00000
O21 O 0.64037 0.27303 0.46794 1.00000
O22 O 0.35963 0.77303 0.03206 1.00000
O23 O 0.35963 0.72697 0.53206 1.00000
O24 O 0.64037 0.22697 0.96794 1.00000
O25 O 0.70197 0.46364 0.67236 1.00000
O26 O 0.29803 0.96364 0.82764 1.00000
O27 O 0.29803 0.53636 0.32764 1.00000
O28 O 0.70197 0.03636 0.17236 1.00000
O29 O 0.07497 0.50213 0.89420 1.00000
O30 O 0.92503 0.00214 0.60580 1.00000
O31 O 0.92503 0.49787 0.10580 1.00000
O32 O 0.07497 0.99787 0.39420 1.00000
O33 O 0.57002 0.49363 0.89848 1.00000
O34 O 0.42998 0.99363 0.60152 1.00000
O35 O 0.42998 0.50637 0.10152 1.00000
O36 O 0.57002 0.00637 0.39848 1.00000
