Pr8Co18P11
Alexandria ALEXAlex-ID: agm008290102 · Space group: P-6m2 (#187)
Basic Information
Formula
Pr8Co18P11
Alex-ID
agm008290102
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,123.41
ų
Cell a
18.2830
Å
Cell b
18.2830
Å
Cell c
3.8807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr8Co18P11
Pr
16.00 · 21.6%
Co
36.00 · 48.6%
P
22.00 · 29.7%
Energy & Stability
Energy above hull
0.0258
eV/atom
Formation energy
-0.7866
eV/atom
Corrected total energy
-510.2220
eV
Raw total energy
-510.2220
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.3935
Total magnetisation
15.9827
μB
Additional Information
Prototype ID
A8B11C18_0_spg187
Decomposition
PrCo5P3 Co PrP
Computed at
2024-10-02 00:53:06.718774
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: agm008290102).
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 agm008290102
data_agm008290102
_cell_length_a 18.28303
_cell_length_b 18.28303
_cell_length_c 3.88071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1123.41076
_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
Pr1 Pr 0.61758 0.80879 0.50000 1.00000
Pr2 Pr 0.19121 0.80879 0.50000 1.00000
Pr3 Pr 0.19121 0.38242 0.50000 1.00000
Pr4 Pr 0.19122 0.59561 0.50000 1.00000
Pr5 Pr 0.40439 0.59561 0.50000 1.00000
Pr6 Pr 0.40439 0.80878 0.50000 1.00000
Pr7 Pr 0.23202 0.11601 0.00000 1.00000
Pr8 Pr 0.88399 0.11601 0.00000 1.00000
Pr9 Pr 0.88399 0.76798 0.00000 1.00000
Pr10 Pr 0.45163 0.33306 0.00000 1.00000
Pr11 Pr 0.66694 0.11856 0.00000 1.00000
Pr12 Pr 0.45163 0.11856 0.00000 1.00000
Pr13 Pr 0.88144 0.54837 0.00000 1.00000
Pr14 Pr 0.66694 0.54837 0.00000 1.00000
Pr15 Pr 0.88144 0.33306 0.00000 1.00000
Pr16 Pr 0.66667 0.33333 0.00000 1.00000
Co1 Co 0.08828 0.04414 0.50000 1.00000
Co2 Co 0.95586 0.04414 0.50000 1.00000
Co3 Co 0.95586 0.91172 0.50000 1.00000
Co4 Co 0.37423 0.41253 0.50000 1.00000
Co5 Co 0.58747 0.96170 0.50000 1.00000
Co6 Co 0.37423 0.96170 0.50000 1.00000
Co7 Co 0.03830 0.62577 0.50000 1.00000
Co8 Co 0.58747 0.62577 0.50000 1.00000
Co9 Co 0.03830 0.41253 0.50000 1.00000
Co10 Co 0.03572 0.73107 0.00000 1.00000
Co11 Co 0.26893 0.30466 0.00000 1.00000
Co12 Co 0.03572 0.30466 0.00000 1.00000
Co13 Co 0.69534 0.96428 0.00000 1.00000
Co14 Co 0.26893 0.96428 0.00000 1.00000
Co15 Co 0.69534 0.73107 0.00000 1.00000
Co16 Co 0.03509 0.51754 0.00000 1.00000
Co17 Co 0.48246 0.51754 0.00000 1.00000
Co18 Co 0.48246 0.96491 0.00000 1.00000
Co19 Co 0.48179 0.74089 0.00000 1.00000
Co20 Co 0.25911 0.74089 0.00000 1.00000
Co21 Co 0.25911 0.51821 0.00000 1.00000
Co22 Co 0.81575 0.40788 0.50000 1.00000
Co23 Co 0.59212 0.40788 0.50000 1.00000
Co24 Co 0.59212 0.18425 0.50000 1.00000
Co25 Co 0.03529 0.83362 0.50000 1.00000
Co26 Co 0.16638 0.20166 0.50000 1.00000
Co27 Co 0.03529 0.20166 0.50000 1.00000
Co28 Co 0.79834 0.96471 0.50000 1.00000
Co29 Co 0.16638 0.96471 0.50000 1.00000
Co30 Co 0.79834 0.83362 0.50000 1.00000
Co31 Co 0.90041 0.95021 0.00000 1.00000
Co32 Co 0.04979 0.95021 0.00000 1.00000
Co33 Co 0.04979 0.09959 0.00000 1.00000
Co34 Co 0.37207 0.18604 0.50000 1.00000
Co35 Co 0.81396 0.18604 0.50000 1.00000
Co36 Co 0.81396 0.62793 0.50000 1.00000
P1 P 0.33333 0.66667 0.00000 1.00000
P2 P 0.95871 0.47936 0.50000 1.00000
P3 P 0.52064 0.47936 0.50000 1.00000
P4 P 0.52064 0.04129 0.50000 1.00000
P5 P 0.33607 0.44959 0.00000 1.00000
P6 P 0.55041 0.88648 0.00000 1.00000
P7 P 0.33607 0.88648 0.00000 1.00000
P8 P 0.11352 0.66393 0.00000 1.00000
P9 P 0.55041 0.66393 0.00000 1.00000
P10 P 0.11352 0.44959 0.00000 1.00000
P11 P 0.76120 0.88060 0.00000 1.00000
P12 P 0.11940 0.88060 0.00000 1.00000
P13 P 0.11940 0.23880 0.00000 1.00000
P14 P 0.95867 0.69297 0.50000 1.00000
P15 P 0.30703 0.26570 0.50000 1.00000
P16 P 0.95867 0.26570 0.50000 1.00000
P17 P 0.73430 0.04133 0.50000 1.00000
P18 P 0.30703 0.04133 0.50000 1.00000
P19 P 0.73430 0.69297 0.50000 1.00000
P20 P 0.52217 0.26109 0.50000 1.00000
P21 P 0.73891 0.26109 0.50000 1.00000
P22 P 0.73891 0.47783 0.50000 1.00000
