Ba5Ce4YO15
Alexandria ALEXAlex-ID: agm005240434 · Space group: P-1 (#2)
Basic Information
Formula
Ba5Ce4YO15
Alex-ID
agm005240434
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
871.37
ų
Cell a
6.2683
Å
Cell b
14.0320
Å
Cell c
10.8559
Å
α angle
82.23
°
β angle
106.38
°
γ angle
76.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ce4YO15
Ba
10.00 · 20.0%
Ce
8.00 · 16.0%
Y
2.00 · 4.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0172
eV/atom
Formation energy
-3.4998
eV/atom
Corrected total energy
-403.3604
eV
Raw total energy
-382.2917
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
50.0604
Total magnetisation
0.0700
μB
Additional Information
Prototype ID
AB4C5D15_26_spg1
Decomposition
Ba2CeO4 BaCeO3 BaY2O4 BaO3
Computed at
2024-10-13 18:52:33
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: agm005240434).
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 agm005240434
data_agm005240434
_cell_length_a 6.26832
_cell_length_b 14.03202
_cell_length_c 10.85589
_cell_angle_alpha 82.22668
_cell_angle_beta 106.38009
_cell_angle_gamma 76.81951
_cell_volume 871.37493
_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
Ba1 Ba 0.15650 0.55234 0.35678 1.00000
Ba2 Ba 0.75810 0.74947 0.75224 1.00000
Ba3 Ba 0.35491 0.95483 0.15497 1.00000
Ba4 Ba 0.95477 0.15114 0.55170 1.00000
Ba5 Ba 0.55666 0.35220 0.95437 1.00000
Ba6 Ba 0.24509 0.24517 0.24503 1.00000
Ba7 Ba 0.84190 0.45053 0.64776 1.00000
Ba8 Ba 0.44350 0.64766 0.04322 1.00000
Ba9 Ba 0.04334 0.84780 0.44563 1.00000
Ba10 Ba 0.64523 0.04886 0.84830 1.00000
Ce1 Ce 0.39941 0.30135 0.60050 1.00000
Ce2 Ce 0.99841 0.50093 0.99856 1.00000
Ce3 Ce 0.60159 0.69907 0.40144 1.00000
Ce4 Ce 0.20059 0.89865 0.79950 1.00000
Ce5 Ce 0.70039 0.39864 0.29953 1.00000
Ce6 Ce 0.89961 0.80136 0.10047 1.00000
Ce7 Ce 0.49871 0.00101 0.49861 1.00000
Ce8 Ce 0.10129 0.19899 0.90139 1.00000
Y1 Y 0.80000 0.10000 0.20000 1.00000
Y2 Y 0.30000 0.60000 0.70000 1.00000
O1 O 0.37772 0.45953 0.12216 1.00000
O2 O 0.97202 0.65889 0.52226 1.00000
O3 O 0.57871 0.85881 0.92151 1.00000
O4 O 0.17928 0.05821 0.32587 1.00000
O5 O 0.77815 0.25859 0.72257 1.00000
O6 O 0.02129 0.34119 0.47849 1.00000
O7 O 0.62798 0.54111 0.87774 1.00000
O8 O 0.22228 0.74047 0.27784 1.00000
O9 O 0.82185 0.94141 0.67743 1.00000
O10 O 0.42072 0.14179 0.07413 1.00000
O11 O 0.02253 0.34113 0.97713 1.00000
O12 O 0.62184 0.53965 0.37709 1.00000
O13 O 0.22148 0.74325 0.77643 1.00000
O14 O 0.82305 0.93924 0.17570 1.00000
O15 O 0.42245 0.14180 0.57831 1.00000
O16 O 0.77695 0.26076 0.22430 1.00000
O17 O 0.37852 0.45675 0.62357 1.00000
O18 O 0.97816 0.66035 0.02291 1.00000
O19 O 0.57747 0.85887 0.42287 1.00000
O20 O 0.17755 0.05820 0.82169 1.00000
O21 O 0.49951 0.33368 0.41711 1.00000
O22 O 0.10145 0.53467 0.82120 1.00000
O23 O 0.70332 0.73289 0.21818 1.00000
O24 O 0.29927 0.93496 0.61697 1.00000
O25 O 0.90792 0.13427 0.01773 1.00000
O26 O 0.89668 0.46711 0.18182 1.00000
O27 O 0.49855 0.66533 0.57880 1.00000
O28 O 0.10049 0.86632 0.98289 1.00000
O29 O 0.69208 0.06573 0.38227 1.00000
O30 O 0.30073 0.26504 0.78303 1.00000
