CeB5O9
Alexandria ALEXAlex-ID: agm024077643 · Space group: P2_1/c (#14)
Basic Information
Formula
CeB5O9
Alex-ID
agm024077643
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
607.92
ų
Cell a
11.7821
Å
Cell b
6.4822
Å
Cell c
8.2571
Å
α angle
74.58
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeB5O9
Ce
4.00 · 6.7%
B
20.00 · 33.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0349
eV/atom
Corrected total energy
-517.8737
eV
Raw total energy
-492.5912
eV
Electronic Structure
Indirect band gap
0.0493
eV
Direct band gap
0.0535
eV
DOS at Fermi level
30.8533
Total magnetisation
4.0001
μB
Additional Information
Prototype ID
AB5C9_10_spg14
Decomposition
CeB5O9
Computed at
2024-11-14 04:25:10.523614
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: agm024077643).
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 agm024077643
data_agm024077643
_cell_length_a 11.78208
_cell_length_b 6.48220
_cell_length_c 8.25710
_cell_angle_alpha 74.57875
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 607.92111
_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 0.67444 0.25041 0.63641 1.00000
Ce2 Ce 0.17444 0.74959 0.86359 1.00000
Ce3 Ce 0.32556 0.74959 0.36359 1.00000
Ce4 Ce 0.82556 0.25041 0.13641 1.00000
B1 B 0.25024 0.22499 0.83398 1.00000
B2 B 0.75024 0.77501 0.66602 1.00000
B3 B 0.74976 0.77501 0.16602 1.00000
B4 B 0.24976 0.22499 0.33398 1.00000
B5 B 0.62993 0.81256 0.40674 1.00000
B6 B 0.12993 0.18744 0.09326 1.00000
B7 B 0.40317 0.48149 0.72567 1.00000
B8 B 0.90317 0.51851 0.77433 1.00000
B9 B 0.59683 0.51851 0.27433 1.00000
B10 B 0.09683 0.48149 0.22567 1.00000
B11 B 0.94179 0.29035 0.45123 1.00000
B12 B 0.44179 0.70965 0.04877 1.00000
B13 B 0.05821 0.70965 0.54877 1.00000
B14 B 0.55821 0.29035 0.95123 1.00000
B15 B 0.46414 0.85377 0.74569 1.00000
B16 B 0.96414 0.14623 0.75431 1.00000
B17 B 0.53586 0.14623 0.25431 1.00000
B18 B 0.03586 0.85377 0.24569 1.00000
B19 B 0.37007 0.18744 0.59326 1.00000
B20 B 0.87007 0.81256 0.90674 1.00000
O1 O 0.47576 0.06744 0.66133 1.00000
O2 O 0.17118 0.75520 0.55326 1.00000
O3 O 0.32882 0.75520 0.05326 1.00000
O4 O 0.82882 0.24480 0.44674 1.00000
O5 O 0.99155 0.77962 0.40595 1.00000
O6 O 0.49155 0.22038 0.09405 1.00000
O7 O 0.00845 0.22038 0.59405 1.00000
O8 O 0.67118 0.24480 0.94674 1.00000
O9 O 0.19688 0.41258 0.33861 1.00000
O10 O 0.69688 0.58742 0.16139 1.00000
O11 O 0.97576 0.93256 0.83867 1.00000
O12 O 0.30312 0.41258 0.83861 1.00000
O13 O 0.33784 0.13614 0.43764 1.00000
O14 O 0.83784 0.86386 0.06236 1.00000
O15 O 0.66216 0.86386 0.56236 1.00000
O16 O 0.16216 0.13614 0.93764 1.00000
O17 O 0.22086 0.10817 0.22257 1.00000
O18 O 0.72086 0.89183 0.27743 1.00000
O19 O 0.77914 0.89183 0.77743 1.00000
O20 O 0.27914 0.10817 0.72257 1.00000
O21 O 0.52424 0.93256 0.33867 1.00000
O22 O 0.02424 0.06744 0.16133 1.00000
O23 O 0.40276 0.72010 0.67332 1.00000
O24 O 0.90276 0.27990 0.82668 1.00000
O25 O 0.59724 0.27990 0.32668 1.00000
O26 O 0.80312 0.58742 0.66139 1.00000
O27 O 0.51215 0.39961 0.79875 1.00000
O28 O 0.01215 0.60039 0.70125 1.00000
O29 O 0.48785 0.60039 0.20125 1.00000
O30 O 0.98785 0.39961 0.29875 1.00000
O31 O 0.38627 0.41639 0.56958 1.00000
O32 O 0.88627 0.58361 0.93042 1.00000
O33 O 0.61373 0.58361 0.43042 1.00000
O34 O 0.11373 0.41639 0.06958 1.00000
O35 O 0.50845 0.77962 0.90595 1.00000
O36 O 0.09724 0.72010 0.17332 1.00000
