Ce3Y(HoP2)4
Alexandria ALEXAlex-ID: agm078048246 · Space group: P1 (#1)
Basic Information
Formula
Ce3Y(HoP2)4
Alex-ID
agm078048246
Elements
4
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,107.04
ų
Cell a
8.0556
Å
Cell b
8.0561
Å
Cell c
20.1052
Å
α angle
84.24
°
β angle
101.56
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y(HoP2)4
Ce
9.00 · 18.8%
Y
3.00 · 6.3%
Ho
12.00 · 25.0%
P
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-1.5748
eV/atom
Corrected total energy
-333.1648
eV
Raw total energy
-333.1648
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
44.6678
Total magnetisation
4.2158
μB
Additional Information
Prototype ID
AB3C4D8_151_spg1
Decomposition
CeHo2P3 CeY2P3 CeP
Computed at
2025-01-10 04:25:15
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: agm078048246).
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 agm078048246
data_agm078048246
_cell_length_a 8.05565
_cell_length_b 8.05613
_cell_length_c 20.10522
_cell_angle_alpha 84.24244
_cell_angle_beta 101.55553
_cell_angle_gamma 120.00199
_cell_volume 1107.04341
_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 0.12521 0.75029 0.49983 1.00000
Ce2 Ce 0.12523 0.24995 0.50042 1.00000
Ce3 Ce 0.62485 0.75025 0.49982 1.00000
Ce4 Ce 0.45796 0.08301 0.83311 1.00000
Ce5 Ce 0.45800 0.58334 0.83313 1.00000
Ce6 Ce 0.95866 0.08330 0.83373 1.00000
Ce7 Ce 0.29161 0.91670 0.16644 1.00000
Ce8 Ce 0.29163 0.41659 0.16685 1.00000
Ce9 Ce 0.79166 0.91679 0.16665 1.00000
Y1 Y 0.87485 0.74812 0.99997 1.00000
Y2 Y 0.70836 0.58164 0.33337 1.00000
Y3 Y 0.54357 0.41678 0.66672 1.00000
Ho1 Ho 0.37609 0.25067 0.99948 1.00000
Ho2 Ho 0.37408 0.74930 0.00053 1.00000
Ho3 Ho 0.87490 0.25173 0.99992 1.00000
Ho4 Ho 0.20929 0.08399 0.33282 1.00000
Ho5 Ho 0.20733 0.58274 0.33384 1.00000
Ho6 Ho 0.70839 0.08515 0.33333 1.00000
Ho7 Ho 0.04069 0.91535 0.66615 1.00000
Ho8 Ho 0.03982 0.41666 0.66662 1.00000
Ho9 Ho 0.54267 0.91790 0.66724 1.00000
Ho10 Ho 0.62497 0.24991 0.50001 1.00000
Ho11 Ho 0.95849 0.58332 0.83335 1.00000
Ho12 Ho 0.79165 0.41656 0.16665 1.00000
P1 P 0.16732 0.91519 0.91728 1.00000
P2 P 0.58285 0.58171 0.08288 1.00000
P3 P 0.66646 0.91693 0.91805 1.00000
P4 P 0.08162 0.58174 0.08277 1.00000
P5 P 0.66806 0.41652 0.91703 1.00000
P6 P 0.08319 0.08446 0.08185 1.00000
P7 P 0.00046 0.74872 0.25047 1.00000
P8 P 0.41608 0.41510 0.41621 1.00000
P9 P 0.50006 0.75054 0.25140 1.00000
P10 P 0.91517 0.41517 0.41622 1.00000
P11 P 0.50163 0.24985 0.25052 1.00000
P12 P 0.91670 0.91793 0.41528 1.00000
P13 P 0.83362 0.58214 0.58373 1.00000
P14 P 0.24800 0.24924 0.74856 1.00000
P15 P 0.33383 0.58427 0.58478 1.00000
P16 P 0.75137 0.25128 0.74955 1.00000
P17 P 0.33515 0.08307 0.58398 1.00000
P18 P 0.75142 0.75026 0.74958 1.00000
P19 P 0.99954 0.25102 0.25082 1.00000
P20 P 0.24754 0.74906 0.74910 1.00000
P21 P 0.83256 0.08404 0.58417 1.00000
P22 P 0.58383 0.08519 0.08246 1.00000
P23 P 0.16649 0.41785 0.91750 1.00000
P24 P 0.41708 0.91866 0.41576 1.00000
