Pr21Fe8Bi7C12
Alexandria ALEXAlex-ID: agm005262948 · Space group: Fm-3m (#225)
Basic Information
Formula
Pr21Fe8Bi7C12
Alex-ID
agm005262948
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,093.91
ų
Cell a
11.5655
Å
Cell b
11.5655
Å
Cell c
11.5655
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr21Fe8Bi7C12
Pr
21.00 · 43.8%
Fe
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5057
eV/atom
Corrected total energy
-330.1996
eV
Raw total energy
-330.1996
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.2116
Total magnetisation
2.0613
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Pr21Fe8Bi7C12
Computed at
2022-12-14 17:33:50.874362
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: agm005262948).
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 agm005262948
data_agm005262948
_cell_length_a 11.56552
_cell_length_b 11.56552
_cell_length_c 11.56552
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1093.90603
_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 0.36314 0.36314 0.36314 1.00000
Pr2 Pr 0.34250 0.00000 0.00000 1.00000
Pr3 Pr 0.36314 0.91057 0.36314 1.00000
Pr4 Pr 0.63686 0.63686 0.63686 1.00000
Pr5 Pr 0.36314 0.36314 0.91057 1.00000
Pr6 Pr 0.00000 0.00000 0.65750 1.00000
Pr7 Pr 0.00000 0.65750 0.00000 1.00000
Pr8 Pr 0.63686 0.08943 0.63686 1.00000
Pr9 Pr 0.34250 0.65750 0.00000 1.00000
Pr10 Pr 0.08943 0.63686 0.63686 1.00000
Pr11 Pr 0.91057 0.36314 0.36314 1.00000
Pr12 Pr 0.00000 0.34250 0.65750 1.00000
Pr13 Pr 0.65750 0.34250 0.00000 1.00000
Pr14 Pr 0.34250 0.00000 0.65750 1.00000
Pr15 Pr 0.63686 0.63686 0.08943 1.00000
Pr16 Pr 0.00000 0.65750 0.34250 1.00000
Pr17 Pr 0.65750 0.00000 0.00000 1.00000
Pr18 Pr 0.65750 0.00000 0.34250 1.00000
Pr19 Pr 0.50000 0.50000 0.50000 1.00000
Pr20 Pr 0.00000 0.00000 0.34250 1.00000
Pr21 Pr 0.00000 0.34250 0.00000 1.00000
Fe1 Fe 0.19580 0.19580 0.19580 1.00000
Fe2 Fe 0.41259 0.19580 0.19580 1.00000
Fe3 Fe 0.80420 0.80420 0.58741 1.00000
Fe4 Fe 0.19580 0.41259 0.19580 1.00000
Fe5 Fe 0.19580 0.19580 0.41259 1.00000
Fe6 Fe 0.80420 0.58741 0.80420 1.00000
Fe7 Fe 0.58741 0.80420 0.80420 1.00000
Fe8 Fe 0.80420 0.80420 0.80420 1.00000
Bi1 Bi 0.71074 0.28926 0.28926 1.00000
Bi2 Bi 0.28926 0.28926 0.71074 1.00000
Bi3 Bi 0.28926 0.71074 0.71074 1.00000
Bi4 Bi 0.71074 0.28926 0.71074 1.00000
Bi5 Bi 0.28926 0.71074 0.28926 1.00000
Bi6 Bi 0.00000 0.00000 0.00000 1.00000
Bi7 Bi 0.71074 0.71074 0.28926 1.00000
C1 C 0.39128 0.39128 0.10872 1.00000
C2 C 0.60872 0.60872 0.89128 1.00000
C3 C 0.39128 0.10872 0.10872 1.00000
C4 C 0.10872 0.39128 0.10872 1.00000
C5 C 0.89128 0.89128 0.60872 1.00000
C6 C 0.89128 0.60872 0.89128 1.00000
C7 C 0.10872 0.10872 0.39128 1.00000
C8 C 0.39128 0.10872 0.39128 1.00000
C9 C 0.60872 0.89128 0.89128 1.00000
C10 C 0.60872 0.89128 0.60872 1.00000
C11 C 0.10872 0.39128 0.39128 1.00000
C12 C 0.89128 0.60872 0.60872 1.00000
