U8Co17P14
Alexandria ALEXAlex-ID: agm017130307 · Space group: I4cm (#108)
Basic Information
Formula
U8Co17P14
Alex-ID
agm017130307
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,074.69
ų
Cell a
11.9041
Å
Cell b
11.9041
Å
Cell c
11.9041
Å
α angle
125.64
°
β angle
125.64
°
γ angle
80.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U8Co17P14
U
16.00 · 20.5%
Co
34.00 · 43.6%
P
28.00 · 35.9%
Energy & Stability
Energy above hull
0.0078
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-636.8808
eV
Raw total energy
-636.8808
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
90.2498
Total magnetisation
16.2858
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
U(CoP)2 U7Co17P12 UP
Computed at
2024-08-05 00:56:13.611039
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: agm017130307).
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 agm017130307
data_agm017130307
_cell_length_a 11.90405
_cell_length_b 11.90405
_cell_length_c 11.90405
_cell_angle_alpha 125.64096
_cell_angle_beta 125.64096
_cell_angle_gamma 80.47905
_cell_volume 1074.68918
_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
U1 U 0.56158 0.58609 0.50000 1.00000
U2 U 0.08609 0.06158 0.50000 1.00000
U3 U 0.06158 0.56158 0.97549 1.00000
U4 U 0.58609 0.08609 0.02451 1.00000
U5 U 0.82985 0.82985 0.00000 1.00000
U6 U 0.32985 0.32985 0.00000 1.00000
U7 U 0.82030 0.32030 0.50000 1.00000
U8 U 0.32030 0.82030 0.50000 1.00000
U9 U 0.82445 0.56721 0.24716 1.00000
U10 U 0.32005 0.57729 0.75284 1.00000
U11 U 0.57729 0.82445 0.25724 1.00000
U12 U 0.82005 0.06721 0.74276 1.00000
U13 U 0.56721 0.32005 0.74276 1.00000
U14 U 0.32445 0.07729 0.25724 1.00000
U15 U 0.06721 0.32445 0.24716 1.00000
U16 U 0.07729 0.82005 0.75284 1.00000
Co1 Co 0.14527 0.85095 0.21977 1.00000
Co2 Co 0.63118 0.92550 0.78023 1.00000
Co3 Co 0.92550 0.14527 0.29432 1.00000
Co4 Co 0.13118 0.35095 0.70568 1.00000
Co5 Co 0.85095 0.63118 0.70568 1.00000
Co6 Co 0.64527 0.42550 0.29432 1.00000
Co7 Co 0.35095 0.64527 0.21977 1.00000
Co8 Co 0.42550 0.13118 0.78023 1.00000
Co9 Co 0.32309 0.57752 0.50000 1.00000
Co10 Co 0.07752 0.82309 0.50000 1.00000
Co11 Co 0.82309 0.32309 0.74557 1.00000
Co12 Co 0.57752 0.07752 0.25443 1.00000
Co13 Co 0.58049 0.84037 0.50000 1.00000
Co14 Co 0.34037 0.08049 0.50000 1.00000
Co15 Co 0.08049 0.58049 0.74012 1.00000
Co16 Co 0.84037 0.34037 0.25988 1.00000
Co17 Co 0.23199 0.28092 0.50000 1.00000
Co18 Co 0.78092 0.73199 0.50000 1.00000
Co19 Co 0.73199 0.23199 0.95107 1.00000
Co20 Co 0.28092 0.78092 0.04893 1.00000
Co21 Co 0.81614 0.56775 0.99152 1.00000
Co22 Co 0.57623 0.82462 0.00848 1.00000
Co23 Co 0.82462 0.81614 0.24838 1.00000
Co24 Co 0.07623 0.06775 0.75162 1.00000
Co25 Co 0.56775 0.57623 0.75162 1.00000
Co26 Co 0.31614 0.32462 0.24838 1.00000
Co27 Co 0.06775 0.31614 0.99152 1.00000
Co28 Co 0.32462 0.07623 0.00848 1.00000
Co29 Co 0.82336 0.06536 0.50000 1.00000
Co30 Co 0.56536 0.32336 0.50000 1.00000
Co31 Co 0.32336 0.82336 0.75799 1.00000
Co32 Co 0.06536 0.56536 0.24201 1.00000
Co33 Co 0.99963 0.99963 0.00000 1.00000
Co34 Co 0.49963 0.49963 0.00000 1.00000
P1 P 0.75663 0.51785 0.74284 1.00000
P2 P 0.77501 0.01379 0.25716 1.00000
P3 P 0.01379 0.75663 0.23878 1.00000
P4 P 0.27501 0.01785 0.76122 1.00000
P5 P 0.51785 0.77501 0.76122 1.00000
P6 P 0.25663 0.51379 0.23878 1.00000
P7 P 0.01785 0.25663 0.74284 1.00000
P8 P 0.51379 0.27501 0.25716 1.00000
P9 P 0.05980 0.79377 0.95876 1.00000
P10 P 0.83501 0.10103 0.04124 1.00000
P11 P 0.10103 0.05980 0.26603 1.00000
P12 P 0.33501 0.29377 0.73397 1.00000
P13 P 0.79377 0.83501 0.73397 1.00000
P14 P 0.55980 0.60103 0.26603 1.00000
P15 P 0.29377 0.55980 0.95876 1.00000
P16 P 0.60103 0.33501 0.04124 1.00000
P17 P 0.62599 0.62599 0.00000 1.00000
P18 P 0.12599 0.12599 0.00000 1.00000
P19 P 0.04867 0.38063 0.50000 1.00000
P20 P 0.88063 0.54867 0.50000 1.00000
P21 P 0.54867 0.04867 0.66804 1.00000
P22 P 0.38063 0.88063 0.33196 1.00000
P23 P 0.62942 0.12942 0.50000 1.00000
P24 P 0.12942 0.62942 0.50000 1.00000
P25 P 0.37373 0.38422 0.50000 1.00000
P26 P 0.88422 0.87373 0.50000 1.00000
P27 P 0.87373 0.37373 0.98952 1.00000
P28 P 0.38422 0.88422 0.01048 1.00000
