Pr11(CoC6)3
Alexandria ALEXAlex-ID: agm008176502 · Space group: R-3 (#148)
Basic Information
Formula
Pr11(CoC6)3
Alex-ID
agm008176502
Elements
3
Sites
64
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,055.02
ų
Cell a
10.2305
Å
Cell b
10.2305
Å
Cell c
10.2305
Å
α angle
95.49
°
β angle
95.49
°
γ angle
95.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr11(CoC6)3
Pr
22.00 · 34.4%
Co
6.00 · 9.4%
C
36.00 · 56.3%
Energy & Stability
Energy above hull
0.0162
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-490.3289
eV
Raw total energy
-490.3289
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8843
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B11C18_2_spg148
Decomposition
Pr2C3 PrCoC2
Computed at
2024-09-13 11:12:20.905879
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: agm008176502).
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 agm008176502
data_agm008176502
_cell_length_a 10.23054
_cell_length_b 10.23054
_cell_length_c 10.23054
_cell_angle_alpha 95.48810
_cell_angle_beta 95.48810
_cell_angle_gamma 95.48810
_cell_volume 1055.02403
_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 0.16264 0.82304 0.77553 1.00000
Pr2 Pr 0.77553 0.16264 0.82304 1.00000
Pr3 Pr 0.82304 0.77553 0.16264 1.00000
Pr4 Pr 0.83736 0.17696 0.22447 1.00000
Pr5 Pr 0.22447 0.83736 0.17696 1.00000
Pr6 Pr 0.17696 0.22447 0.83736 1.00000
Pr7 Pr 0.81618 0.48585 0.43781 1.00000
Pr8 Pr 0.43781 0.81618 0.48585 1.00000
Pr9 Pr 0.48585 0.43781 0.81618 1.00000
Pr10 Pr 0.18382 0.51415 0.56219 1.00000
Pr11 Pr 0.56219 0.18382 0.51415 1.00000
Pr12 Pr 0.51415 0.56219 0.18382 1.00000
Pr13 Pr 0.84276 0.89764 0.51333 1.00000
Pr14 Pr 0.51333 0.84276 0.89764 1.00000
Pr15 Pr 0.89764 0.51333 0.84276 1.00000
Pr16 Pr 0.15724 0.10236 0.48667 1.00000
Pr17 Pr 0.48667 0.15724 0.10236 1.00000
Pr18 Pr 0.10236 0.48667 0.15724 1.00000
Pr19 Pr 0.85711 0.85711 0.85711 1.00000
Pr20 Pr 0.14289 0.14289 0.14289 1.00000
Pr21 Pr 0.64680 0.64680 0.64680 1.00000
Pr22 Pr 0.35320 0.35320 0.35320 1.00000
Co1 Co 0.92411 0.25366 0.57673 1.00000
Co2 Co 0.57673 0.92411 0.25366 1.00000
Co3 Co 0.25366 0.57673 0.92411 1.00000
Co4 Co 0.07589 0.74634 0.42327 1.00000
Co5 Co 0.42327 0.07589 0.74634 1.00000
Co6 Co 0.74634 0.42327 0.07589 1.00000
C1 C 0.33295 0.63412 0.78753 1.00000
C2 C 0.78753 0.33295 0.63412 1.00000
C3 C 0.63412 0.78753 0.33295 1.00000
C4 C 0.66705 0.36588 0.21247 1.00000
C5 C 0.21247 0.66705 0.36588 1.00000
C6 C 0.36588 0.21247 0.66705 1.00000
C7 C 0.99593 0.69294 0.56590 1.00000
C8 C 0.56590 0.99593 0.69294 1.00000
C9 C 0.69294 0.56590 0.99593 1.00000
C10 C 0.00407 0.30706 0.43410 1.00000
C11 C 0.43410 0.00407 0.30706 1.00000
C12 C 0.30706 0.43410 0.00407 1.00000
C13 C 0.97482 0.11680 0.65876 1.00000
C14 C 0.65876 0.97482 0.11680 1.00000
C15 C 0.11680 0.65876 0.97482 1.00000
C16 C 0.02518 0.88320 0.34124 1.00000
C17 C 0.34124 0.02518 0.88320 1.00000
C18 C 0.88320 0.34124 0.02518 1.00000
C19 C 0.90890 0.68973 0.65537 1.00000
C20 C 0.65537 0.90890 0.68973 1.00000
C21 C 0.68973 0.65537 0.90890 1.00000
C22 C 0.09110 0.31027 0.34463 1.00000
C23 C 0.34463 0.09110 0.31027 1.00000
C24 C 0.31027 0.34463 0.09110 1.00000
C25 C 0.67446 0.68754 0.39296 1.00000
C26 C 0.39296 0.67446 0.68754 1.00000
C27 C 0.68754 0.39296 0.67446 1.00000
C28 C 0.32554 0.31246 0.60704 1.00000
C29 C 0.60704 0.32554 0.31246 1.00000
C30 C 0.31246 0.60704 0.32554 1.00000
C31 C 0.00302 0.01757 0.72683 1.00000
C32 C 0.72683 0.00302 0.01757 1.00000
C33 C 0.01757 0.72683 0.00302 1.00000
C34 C 0.99698 0.98243 0.27317 1.00000
C35 C 0.27317 0.99698 0.98243 1.00000
C36 C 0.98243 0.27317 0.99698 1.00000
