UCo5Sn
Alexandria ALEXAlex-ID: agm005267447 · Space group: Pnnm (#58)
Basic Information
Formula
UCo5Sn
Alex-ID
agm005267447
Elements
3
Sites
56
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
784.86
ų
Cell a
4.7816
Å
Cell b
10.2833
Å
Cell c
15.9620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UCo5Sn
U
8.00 · 14.3%
Co
40.00 · 71.4%
Sn
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0646
eV/atom
Formation energy
-0.1058
eV/atom
Corrected total energy
-413.2026
eV
Raw total energy
-413.2026
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
85.4870
Total magnetisation
25.4866
μB
Additional Information
Prototype ID
ABC5_97_spg58
Decomposition
CoSn UCo3 Co
Computed at
2024-11-12 08:10:31
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: agm005267447).
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 agm005267447
data_agm005267447
_cell_length_a 4.78164
_cell_length_b 10.28327
_cell_length_c 15.96196
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 784.86458
_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
U1 U 0.00000 0.61302 0.24437 1.00000
U2 U 0.00000 0.00000 0.50000 1.00000
U3 U 0.50000 0.11302 0.25563 1.00000
U4 U 0.00000 0.38698 0.75563 1.00000
U5 U 0.50000 0.88698 0.74437 1.00000
U6 U 0.50000 0.50000 0.50000 1.00000
U7 U 0.00000 0.00000 0.00000 1.00000
U8 U 0.50000 0.50000 0.00000 1.00000
Co1 Co 0.74654 0.63134 0.83989 1.00000
Co2 Co 0.50000 0.57814 0.17456 1.00000
Co3 Co 0.75346 0.13134 0.66011 1.00000
Co4 Co 0.25071 0.74249 0.09101 1.00000
Co5 Co 0.50000 0.34455 0.65587 1.00000
Co6 Co 0.00000 0.69604 0.71802 1.00000
Co7 Co 0.00000 0.84455 0.84413 1.00000
Co8 Co 0.24654 0.13134 0.66011 1.00000
Co9 Co 0.50000 0.80396 0.21802 1.00000
Co10 Co 0.00000 0.54290 0.59446 1.00000
Co11 Co 0.50000 0.19041 0.53654 1.00000
Co12 Co 0.24929 0.75751 0.59101 1.00000
Co13 Co 0.75071 0.75751 0.59101 1.00000
Co14 Co 0.50000 0.42186 0.82544 1.00000
Co15 Co 0.00000 0.92186 0.67456 1.00000
Co16 Co 0.25346 0.36866 0.16011 1.00000
Co17 Co 0.50000 0.80959 0.46346 1.00000
Co18 Co 0.74929 0.25751 0.90899 1.00000
Co19 Co 0.50000 0.04290 0.90554 1.00000
Co20 Co 0.00000 0.07814 0.32544 1.00000
Co21 Co 0.00000 0.46376 0.91880 1.00000
Co22 Co 0.50000 0.95710 0.09446 1.00000
Co23 Co 0.00000 0.30959 0.03654 1.00000
Co24 Co 0.75071 0.24249 0.40899 1.00000
Co25 Co 0.50000 0.65545 0.34413 1.00000
Co26 Co 0.00000 0.30396 0.28198 1.00000
Co27 Co 0.00000 0.15545 0.15587 1.00000
Co28 Co 0.00000 0.45710 0.40554 1.00000
Co29 Co 0.50000 0.19604 0.78198 1.00000
Co30 Co 0.00000 0.53624 0.08120 1.00000
Co31 Co 0.24929 0.24249 0.40899 1.00000
Co32 Co 0.25346 0.63134 0.83989 1.00000
Co33 Co 0.24654 0.86866 0.33989 1.00000
Co34 Co 0.25071 0.25751 0.90899 1.00000
Co35 Co 0.74929 0.74249 0.09101 1.00000
Co36 Co 0.50000 0.96376 0.58120 1.00000
Co37 Co 0.75346 0.86866 0.33989 1.00000
Co38 Co 0.00000 0.69041 0.96346 1.00000
Co39 Co 0.50000 0.03624 0.41880 1.00000
Co40 Co 0.74654 0.36866 0.16011 1.00000
Sn1 Sn 0.50000 0.58628 0.69143 1.00000
Sn2 Sn 0.00000 0.69746 0.44433 1.00000
Sn3 Sn 0.50000 0.80254 0.94433 1.00000
Sn4 Sn 0.50000 0.19746 0.05567 1.00000
Sn5 Sn 0.50000 0.41372 0.30857 1.00000
Sn6 Sn 0.00000 0.30254 0.55567 1.00000
Sn7 Sn 0.00000 0.08628 0.80857 1.00000
Sn8 Sn 0.00000 0.91372 0.19143 1.00000
