Ce8P14Rh17
Alexandria ALEXAlex-ID: agm017330127 · Space group: I4cm (#108)
Basic Information
Formula
Ce8P14Rh17
Alex-ID
agm017330127
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,284.87
ų
Cell a
12.6966
Å
Cell b
12.6966
Å
Cell c
12.6966
Å
α angle
126.31
°
β angle
126.31
°
γ angle
79.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce8P14Rh17
Ce
16.00 · 20.5%
P
28.00 · 35.9%
Rh
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0308
eV/atom
Formation energy
-1.1108
eV/atom
Corrected total energy
-583.0121
eV
Raw total energy
-583.0121
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
73.6070
Total magnetisation
1.5631
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Ce(PRh)2 CeP Ce7P12Rh17
Computed at
2024-08-05 16:07:43.293439
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: agm017330127).
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 agm017330127
data_agm017330127
_cell_length_a 12.69664
_cell_length_b 12.69664
_cell_length_c 12.69664
_cell_angle_alpha 126.30515
_cell_angle_beta 126.30515
_cell_angle_gamma 79.38718
_cell_volume 1284.86585
_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 0.90204 0.40204 0.95407 1.00000
Ce2 Ce 0.44797 0.94797 0.04593 1.00000
Ce3 Ce 0.40204 0.44797 0.50000 1.00000
Ce4 Ce 0.94797 0.90204 0.50000 1.00000
Ce5 Ce 0.16868 0.16868 0.00000 1.00000
Ce6 Ce 0.66868 0.66868 0.00000 1.00000
Ce7 Ce 0.17934 0.67934 0.50000 1.00000
Ce8 Ce 0.67934 0.17934 0.50000 1.00000
Ce9 Ce 0.67724 0.43476 0.25617 1.00000
Ce10 Ce 0.17859 0.42107 0.74383 1.00000
Ce11 Ce 0.43476 0.17859 0.75753 1.00000
Ce12 Ce 0.67859 0.93476 0.75753 1.00000
Ce13 Ce 0.42107 0.67724 0.24247 1.00000
Ce14 Ce 0.17724 0.92107 0.24247 1.00000
Ce15 Ce 0.92107 0.67859 0.74383 1.00000
Ce16 Ce 0.93476 0.17724 0.25617 1.00000
P1 P 0.21755 0.48048 0.23345 1.00000
P2 P 0.24703 0.98410 0.76655 1.00000
P3 P 0.48048 0.24703 0.26293 1.00000
P4 P 0.74703 0.98048 0.26293 1.00000
P5 P 0.98410 0.21755 0.73707 1.00000
P6 P 0.71755 0.48410 0.73707 1.00000
P7 P 0.48410 0.74703 0.76655 1.00000
P8 P 0.98048 0.71755 0.23345 1.00000
P9 P 0.16007 0.21380 0.26593 1.00000
P10 P 0.94787 0.89413 0.73407 1.00000
P11 P 0.21380 0.94787 0.05374 1.00000
P12 P 0.44787 0.71380 0.05374 1.00000
P13 P 0.89413 0.16007 0.94626 1.00000
P14 P 0.66007 0.39413 0.94626 1.00000
P15 P 0.39413 0.44787 0.73407 1.00000
P16 P 0.71380 0.66007 0.26593 1.00000
P17 P 0.37604 0.37604 0.00000 1.00000
P18 P 0.87604 0.87604 0.00000 1.00000
P19 P 0.11436 0.61436 0.66577 1.00000
P20 P 0.94859 0.44859 0.33423 1.00000
P21 P 0.61436 0.94859 0.50000 1.00000
P22 P 0.44859 0.11436 0.50000 1.00000
P23 P 0.37287 0.87287 0.50000 1.00000
P24 P 0.87287 0.37287 0.50000 1.00000
P25 P 0.11650 0.61650 0.98545 1.00000
P26 P 0.63105 0.13105 0.01455 1.00000
P27 P 0.61650 0.63105 0.50000 1.00000
P28 P 0.13105 0.11650 0.50000 1.00000
Rh1 Rh 0.37131 0.16304 0.30829 1.00000
Rh2 Rh 0.85475 0.06303 0.69171 1.00000
Rh3 Rh 0.16304 0.85475 0.79173 1.00000
Rh4 Rh 0.35475 0.66304 0.79173 1.00000
Rh5 Rh 0.06303 0.37131 0.20827 1.00000
Rh6 Rh 0.87131 0.56303 0.20827 1.00000
Rh7 Rh 0.56303 0.35475 0.69171 1.00000
Rh8 Rh 0.66304 0.87131 0.30829 1.00000
Rh9 Rh 0.92214 0.42214 0.74142 1.00000
Rh10 Rh 0.68072 0.18072 0.25858 1.00000
Rh11 Rh 0.42214 0.68072 0.50000 1.00000
Rh12 Rh 0.18072 0.92214 0.50000 1.00000
Rh13 Rh 0.66093 0.16093 0.73630 1.00000
Rh14 Rh 0.42463 0.92463 0.26370 1.00000
Rh15 Rh 0.16093 0.42463 0.50000 1.00000
Rh16 Rh 0.92463 0.66093 0.50000 1.00000
Rh17 Rh 0.21880 0.71880 0.94774 1.00000
Rh18 Rh 0.77107 0.27107 0.05226 1.00000
Rh19 Rh 0.71880 0.77107 0.50000 1.00000
Rh20 Rh 0.27107 0.21880 0.50000 1.00000
Rh21 Rh 0.41750 0.43110 0.24850 1.00000
Rh22 Rh 0.18260 0.16900 0.75150 1.00000
Rh23 Rh 0.43110 0.18260 0.01359 1.00000
Rh24 Rh 0.68260 0.93110 0.01359 1.00000
Rh25 Rh 0.16900 0.41750 0.98641 1.00000
Rh26 Rh 0.91750 0.66900 0.98641 1.00000
Rh27 Rh 0.66900 0.68260 0.75150 1.00000
Rh28 Rh 0.93110 0.91750 0.24850 1.00000
Rh29 Rh 0.43536 0.93536 0.76168 1.00000
Rh30 Rh 0.17369 0.67369 0.23832 1.00000
Rh31 Rh 0.93536 0.17369 0.50000 1.00000
Rh32 Rh 0.67369 0.43536 0.50000 1.00000
Rh33 Rh 0.00351 0.00351 0.00000 1.00000
Rh34 Rh 0.50351 0.50351 0.00000 1.00000
