Th8Co17P14
Alexandria ALEXAlex-ID: agm017183190 · Space group: I4cm (#108)
Basic Information
Formula
Th8Co17P14
Alex-ID
agm017183190
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,167.12
ų
Cell a
12.2184
Å
Cell b
12.2184
Å
Cell c
12.2184
Å
α angle
125.44
°
β angle
125.44
°
γ angle
80.81
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th8Co17P14
Th
16.00 · 20.5%
Co
34.00 · 43.6%
P
28.00 · 35.9%
Energy & Stability
Energy above hull
0.0274
eV/atom
Formation energy
-0.9754
eV/atom
Corrected total energy
-588.5248
eV
Raw total energy
-588.5248
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
47.3492
Total magnetisation
9.1241
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Th3(CoP)4 Th7Co17P12 Th(CoP)2
Computed at
2024-08-04 21:14:44.030491
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: agm017183190).
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 agm017183190
data_agm017183190
_cell_length_a 12.21838
_cell_length_b 12.21838
_cell_length_c 12.21838
_cell_angle_alpha 125.44206
_cell_angle_beta 125.44206
_cell_angle_gamma 80.80710
_cell_volume 1167.11648
_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
Th1 Th 0.43609 0.93609 0.02076 1.00000
Th2 Th 0.91533 0.41533 0.97924 1.00000
Th3 Th 0.93609 0.91533 0.50000 1.00000
Th4 Th 0.41533 0.43609 0.50000 1.00000
Th5 Th 0.17281 0.17281 0.00000 1.00000
Th6 Th 0.67281 0.67281 0.00000 1.00000
Th7 Th 0.18274 0.68274 0.50000 1.00000
Th8 Th 0.68274 0.18274 0.50000 1.00000
Th9 Th 0.17514 0.42275 0.74440 1.00000
Th10 Th 0.67835 0.43074 0.25560 1.00000
Th11 Th 0.42275 0.67835 0.24761 1.00000
Th12 Th 0.17835 0.92275 0.24761 1.00000
Th13 Th 0.43074 0.17514 0.75239 1.00000
Th14 Th 0.67514 0.93074 0.75239 1.00000
Th15 Th 0.93074 0.17835 0.25560 1.00000
Th16 Th 0.92275 0.67514 0.74440 1.00000
Co1 Co 0.85893 0.08017 0.72221 1.00000
Co2 Co 0.35796 0.13672 0.27779 1.00000
Co3 Co 0.08017 0.35796 0.22124 1.00000
Co4 Co 0.85796 0.58017 0.22124 1.00000
Co5 Co 0.13672 0.85893 0.77876 1.00000
Co6 Co 0.35893 0.63672 0.77876 1.00000
Co7 Co 0.63672 0.85796 0.27779 1.00000
Co8 Co 0.58017 0.35893 0.72221 1.00000
Co9 Co 0.67486 0.17486 0.25172 1.00000
Co10 Co 0.92314 0.42314 0.74828 1.00000
Co11 Co 0.17486 0.92314 0.50000 1.00000
Co12 Co 0.42314 0.67486 0.50000 1.00000
Co13 Co 0.43092 0.93092 0.26672 1.00000
Co14 Co 0.66419 0.16419 0.73328 1.00000
Co15 Co 0.93092 0.66419 0.50000 1.00000
Co16 Co 0.16419 0.43092 0.50000 1.00000
Co17 Co 0.77515 0.27515 0.04818 1.00000
Co18 Co 0.22697 0.72697 0.95182 1.00000
Co19 Co 0.27515 0.22697 0.50000 1.00000
Co20 Co 0.72697 0.77515 0.50000 1.00000
Co21 Co 0.18202 0.17319 0.75169 1.00000
Co22 Co 0.42149 0.43032 0.24831 1.00000
Co23 Co 0.17319 0.42149 0.99117 1.00000
Co24 Co 0.92149 0.67319 0.99117 1.00000
Co25 Co 0.43032 0.18202 0.00883 1.00000
Co26 Co 0.68202 0.93032 0.00883 1.00000
Co27 Co 0.93032 0.92149 0.24831 1.00000
Co28 Co 0.67319 0.68202 0.75169 1.00000
Co29 Co 0.17273 0.67273 0.23768 1.00000
Co30 Co 0.43506 0.93506 0.76232 1.00000
Co31 Co 0.67273 0.43506 0.50000 1.00000
Co32 Co 0.93506 0.17273 0.50000 1.00000
Co33 Co 0.99909 0.99909 0.00000 1.00000
Co34 Co 0.49909 0.49909 0.00000 1.00000
P1 P 0.24493 0.98831 0.76274 1.00000
P2 P 0.22557 0.48219 0.23726 1.00000
P3 P 0.98831 0.22557 0.74338 1.00000
P4 P 0.72557 0.48831 0.74338 1.00000
P5 P 0.48219 0.24493 0.25662 1.00000
P6 P 0.74493 0.98219 0.25662 1.00000
P7 P 0.98219 0.72557 0.23726 1.00000
P8 P 0.48831 0.74493 0.76274 1.00000
P9 P 0.93786 0.90400 0.73784 1.00000
P10 P 0.16616 0.20001 0.26216 1.00000
P11 P 0.90400 0.16616 0.96615 1.00000
P12 P 0.66616 0.40400 0.96615 1.00000
P13 P 0.20001 0.93786 0.03385 1.00000
P14 P 0.43786 0.70001 0.03385 1.00000
P15 P 0.70001 0.66616 0.26216 1.00000
P16 P 0.40400 0.43786 0.73784 1.00000
P17 P 0.36924 0.36924 0.00000 1.00000
P18 P 0.86924 0.86924 0.00000 1.00000
P19 P 0.95521 0.45521 0.32361 1.00000
P20 P 0.13160 0.63160 0.67639 1.00000
P21 P 0.45521 0.13160 0.50000 1.00000
P22 P 0.63160 0.95521 0.50000 1.00000
P23 P 0.35937 0.85937 0.50000 1.00000
P24 P 0.85937 0.35937 0.50000 1.00000
P25 P 0.62330 0.12330 0.01096 1.00000
P26 P 0.11234 0.61234 0.98904 1.00000
P27 P 0.12330 0.11234 0.50000 1.00000
P28 P 0.61234 0.62330 0.50000 1.00000
