Pu21Co8Sb7C12
Alexandria ALEXAlex-ID: agm019273664 · Space group: Fm-3m (#225)
Basic Information
Formula
Pu21Co8Sb7C12
Alex-ID
agm019273664
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
927.80
ų
Cell a
10.9477
Å
Cell b
10.9477
Å
Cell c
10.9477
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pu21Co8Sb7C12
Pu
21.00 · 43.8%
Co
8.00 · 16.7%
Sb
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2987
eV/atom
Corrected total energy
-511.8436
eV
Raw total energy
-511.8436
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
181.6668
Total magnetisation
23.6210
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Pu21Co8Sb7C12
Computed at
2024-09-25 23:59:35.424904
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: agm019273664).
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 agm019273664
data_agm019273664
_cell_length_a 10.94769
_cell_length_b 10.94769
_cell_length_c 10.94769
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 927.79519
_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
Pu1 Pu 0.16792 0.83208 0.50000 1.00000
Pu2 Pu 0.50000 0.50000 0.83208 1.00000
Pu3 Pu 0.50000 0.83208 0.16792 1.00000
Pu4 Pu 0.86250 0.86250 0.86250 1.00000
Pu5 Pu 0.83208 0.50000 0.50000 1.00000
Pu6 Pu 0.16792 0.50000 0.83208 1.00000
Pu7 Pu 0.13750 0.13750 0.58750 1.00000
Pu8 Pu 0.13750 0.58750 0.13750 1.00000
Pu9 Pu 0.83208 0.50000 0.16792 1.00000
Pu10 Pu 0.83208 0.16792 0.50000 1.00000
Pu11 Pu 0.16792 0.50000 0.50000 1.00000
Pu12 Pu 0.50000 0.16792 0.50000 1.00000
Pu13 Pu 0.50000 0.50000 0.16792 1.00000
Pu14 Pu 0.50000 0.16792 0.83208 1.00000
Pu15 Pu 0.58750 0.13750 0.13750 1.00000
Pu16 Pu 0.41250 0.86250 0.86250 1.00000
Pu17 Pu 0.13750 0.13750 0.13750 1.00000
Pu18 Pu 0.50000 0.83208 0.50000 1.00000
Pu19 Pu 0.86250 0.86250 0.41250 1.00000
Pu20 Pu 0.86250 0.41250 0.86250 1.00000
Pu21 Pu 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.05813 0.31396 0.31396 1.00000
Co2 Co 0.68604 0.94187 0.68604 1.00000
Co3 Co 0.68604 0.68604 0.68604 1.00000
Co4 Co 0.31396 0.31396 0.31396 1.00000
Co5 Co 0.68604 0.68604 0.94187 1.00000
Co6 Co 0.31396 0.31396 0.05813 1.00000
Co7 Co 0.31396 0.05813 0.31396 1.00000
Co8 Co 0.94187 0.68604 0.68604 1.00000
Sb1 Sb 0.79239 0.20761 0.20761 1.00000
Sb2 Sb 0.20761 0.79239 0.20761 1.00000
Sb3 Sb 0.20761 0.79239 0.79239 1.00000
Sb4 Sb 0.79239 0.20761 0.79239 1.00000
Sb5 Sb 0.79239 0.79239 0.20761 1.00000
Sb6 Sb 0.20761 0.20761 0.79239 1.00000
Sb7 Sb 0.50000 0.50000 0.50000 1.00000
C1 C 0.89764 0.60236 0.60236 1.00000
C2 C 0.89764 0.60236 0.89764 1.00000
C3 C 0.39764 0.10236 0.39764 1.00000
C4 C 0.10236 0.39764 0.10236 1.00000
C5 C 0.39764 0.10236 0.10236 1.00000
C6 C 0.60236 0.89764 0.60236 1.00000
C7 C 0.89764 0.89764 0.60236 1.00000
C8 C 0.60236 0.60236 0.89764 1.00000
C9 C 0.60236 0.89764 0.89764 1.00000
C10 C 0.10236 0.39764 0.39764 1.00000
C11 C 0.10236 0.10236 0.39764 1.00000
C12 C 0.39764 0.39764 0.10236 1.00000
