Ba2CeC2(O2F)3
Alexandria ALEXAlex-ID: agm010733894 · Space group: Pbcn (#60)
Basic Information
Formula
Ba2CeC2(O2F)3
Alex-ID
agm010733894
Elements
5
Sites
56
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
842.23
ų
Cell a
7.1392
Å
Cell b
9.7708
Å
Cell c
12.0740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeC2(O2F)3
Ba
8.00 · 14.3%
Ce
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
12.00 · 21.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1648
eV/atom
Corrected total energy
-426.1789
eV
Raw total energy
-409.3239
eV
Electronic Structure
Indirect band gap
0.0928
eV
Direct band gap
0.0928
eV
DOS at Fermi level
28.5567
Total magnetisation
4.0001
μB
Additional Information
Prototype ID
AB2C2D3E6_2_spg60
Decomposition
Ba2CeC2(O2F)3
Computed at
2024-10-03 09:14:40.636253
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: agm010733894).
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 agm010733894
data_agm010733894
_cell_length_a 7.13919
_cell_length_b 9.77077
_cell_length_c 12.07402
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 842.22809
_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 0.75907 0.38029 0.57176 1.00000
Ba2 Ba 0.74093 0.11971 0.07176 1.00000
Ba3 Ba 0.75907 0.61971 0.92824 1.00000
Ba4 Ba 0.74093 0.88029 0.42824 1.00000
Ba5 Ba 0.24093 0.61971 0.42824 1.00000
Ba6 Ba 0.25907 0.88029 0.92824 1.00000
Ba7 Ba 0.24093 0.38029 0.07176 1.00000
Ba8 Ba 0.25907 0.11971 0.57176 1.00000
Ce1 Ce 0.72449 0.00000 0.75000 1.00000
Ce2 Ce 0.77551 0.50000 0.25000 1.00000
Ce3 Ce 0.27551 0.00000 0.25000 1.00000
Ce4 Ce 0.22449 0.50000 0.75000 1.00000
C1 C 0.02309 0.80595 0.67481 1.00000
C2 C 0.47691 0.69405 0.17481 1.00000
C3 C 0.02309 0.19405 0.82519 1.00000
C4 C 0.47691 0.30595 0.32519 1.00000
C5 C 0.97691 0.19405 0.32519 1.00000
C6 C 0.52309 0.30595 0.82519 1.00000
C7 C 0.97691 0.80595 0.17481 1.00000
C8 C 0.52309 0.69405 0.67481 1.00000
O1 O 0.96639 0.80943 0.77807 1.00000
O2 O 0.53361 0.69057 0.27807 1.00000
O3 O 0.96639 0.19057 0.72193 1.00000
O4 O 0.53361 0.30943 0.22193 1.00000
O5 O 0.03361 0.19057 0.22193 1.00000
O6 O 0.46639 0.30943 0.72193 1.00000
O7 O 0.03361 0.80943 0.27807 1.00000
O8 O 0.46639 0.69057 0.77807 1.00000
O9 O 0.98072 0.91031 0.61188 1.00000
O10 O 0.51928 0.58969 0.11188 1.00000
O11 O 0.98072 0.08969 0.88812 1.00000
O12 O 0.51928 0.41031 0.38812 1.00000
O13 O 0.01928 0.08969 0.38812 1.00000
O14 O 0.48072 0.41031 0.88812 1.00000
O15 O 0.01928 0.91031 0.11188 1.00000
O16 O 0.48072 0.58969 0.61188 1.00000
O17 O 0.11698 0.70458 0.63672 1.00000
O18 O 0.38302 0.79542 0.13672 1.00000
O19 O 0.11698 0.29542 0.86328 1.00000
O20 O 0.38302 0.20458 0.36328 1.00000
O21 O 0.88302 0.29542 0.36328 1.00000
O22 O 0.61698 0.20458 0.86328 1.00000
O23 O 0.88302 0.70458 0.13672 1.00000
O24 O 0.61698 0.79542 0.63672 1.00000
F1 F 0.14801 0.40248 0.57211 1.00000
F2 F 0.35199 0.09752 0.07211 1.00000
F3 F 0.14801 0.59752 0.92789 1.00000
F4 F 0.35199 0.90248 0.42789 1.00000
F5 F 0.85199 0.59752 0.42789 1.00000
F6 F 0.64801 0.90248 0.92789 1.00000
F7 F 0.85199 0.40248 0.07211 1.00000
F8 F 0.64801 0.09752 0.57211 1.00000
F9 F 0.38739 0.00000 0.75000 1.00000
F10 F 0.11261 0.50000 0.25000 1.00000
F11 F 0.61261 0.00000 0.25000 1.00000
F12 F 0.88739 0.50000 0.75000 1.00000
