Ca4La4Cd3RuO15
Alexandria ALEXAlex-ID: agm010998364 · Space group: P6_3mc (#186)
Basic Information
Formula
Ca4La4Cd3RuO15
Alex-ID
agm010998364
Elements
5
Sites
54
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
844.57
ų
Cell a
12.0016
Å
Cell b
12.0016
Å
Cell c
6.7706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4La4Cd3RuO15
Ca
8.00 · 14.8%
La
8.00 · 14.8%
Cd
6.00 · 11.1%
Ru
2.00 · 3.7%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.1928
eV/atom
Formation energy
-2.7147
eV/atom
Corrected total energy
-374.8674
eV
Raw total energy
-353.7987
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2818
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
AB3C4D4E15_0_spg186
Decomposition
Ca2CdO3 CaCdO2 La5(RuO6)2 La2O3 Ru
Computed at
2024-07-12 03:59:26.222305
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: agm010998364).
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 agm010998364
data_agm010998364
_cell_length_a 12.00157
_cell_length_b 12.00157
_cell_length_c 6.77061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 844.56789
_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
Ca1 Ca 0.36996 0.18498 0.25997 1.00000
Ca2 Ca 0.18498 0.81502 0.75997 1.00000
Ca3 Ca 0.18498 0.36996 0.75997 1.00000
Ca4 Ca 0.81502 0.63004 0.25997 1.00000
Ca5 Ca 0.63004 0.81502 0.75997 1.00000
Ca6 Ca 0.81502 0.18498 0.25997 1.00000
Ca7 Ca 0.33333 0.66667 0.11365 1.00000
Ca8 Ca 0.66667 0.33333 0.61365 1.00000
La1 La 0.00000 0.00000 0.29376 1.00000
La2 La 0.52283 0.04566 0.97118 1.00000
La3 La 0.47717 0.52283 0.47118 1.00000
La4 La 0.52283 0.47717 0.97118 1.00000
La5 La 0.95434 0.47717 0.97118 1.00000
La6 La 0.00000 0.00000 0.79376 1.00000
La7 La 0.04566 0.52283 0.47118 1.00000
La8 La 0.47717 0.95434 0.47118 1.00000
Cd1 Cd 0.68179 0.84089 0.29283 1.00000
Cd2 Cd 0.84089 0.15911 0.79283 1.00000
Cd3 Cd 0.84089 0.68179 0.79283 1.00000
Cd4 Cd 0.15911 0.31821 0.29283 1.00000
Cd5 Cd 0.15911 0.84089 0.29283 1.00000
Cd6 Cd 0.31821 0.15911 0.79283 1.00000
Ru1 Ru 0.33333 0.66667 0.67738 1.00000
Ru2 Ru 0.66667 0.33333 0.17738 1.00000
O1 O 0.82719 0.91359 0.54644 1.00000
O2 O 0.91359 0.08641 0.04644 1.00000
O3 O 0.91359 0.82719 0.04644 1.00000
O4 O 0.08641 0.17281 0.54644 1.00000
O5 O 0.08641 0.91359 0.54644 1.00000
O6 O 0.17281 0.08641 0.04644 1.00000
O7 O 0.62667 0.97756 0.20007 1.00000
O8 O 0.35089 0.37333 0.20007 1.00000
O9 O 0.02244 0.64911 0.20007 1.00000
O10 O 0.97756 0.35089 0.70007 1.00000
O11 O 0.37333 0.02244 0.70007 1.00000
O12 O 0.64911 0.62667 0.70007 1.00000
O13 O 0.62667 0.64911 0.20007 1.00000
O14 O 0.64911 0.02244 0.70007 1.00000
O15 O 0.97756 0.62667 0.70007 1.00000
O16 O 0.02244 0.37333 0.20007 1.00000
O17 O 0.35089 0.97756 0.20007 1.00000
O18 O 0.37333 0.35089 0.70007 1.00000
O19 O 0.49014 0.74507 0.49144 1.00000
O20 O 0.74507 0.25493 0.99144 1.00000
O21 O 0.74507 0.49014 0.99144 1.00000
O22 O 0.25493 0.50986 0.49144 1.00000
O23 O 0.25493 0.74507 0.49144 1.00000
O24 O 0.50986 0.25493 0.99144 1.00000
O25 O 0.81759 0.40880 0.36248 1.00000
O26 O 0.40880 0.59120 0.86248 1.00000
O27 O 0.40880 0.81759 0.86248 1.00000
O28 O 0.59120 0.18241 0.36248 1.00000
O29 O 0.59120 0.40880 0.36248 1.00000
O30 O 0.18241 0.59120 0.86248 1.00000
