LuCo5Si3
Alexandria ALEXAlex-ID: agm005240295 · Space group: P6_3/m (#176)
Basic Information
Formula
LuCo5Si3
Alex-ID
agm005240295
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
678.15
ų
Cell a
3.6648
Å
Cell b
14.6175
Å
Cell c
14.6175
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LuCo5Si3
Lu
6.00 · 11.1%
Co
30.00 · 55.6%
Si
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0137
eV/atom
Formation energy
-0.6150
eV/atom
Corrected total energy
-371.6630
eV
Raw total energy
-371.6630
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.0520
Total magnetisation
-4.2833
μB
Additional Information
Prototype ID
AB3C5_138_spg176
Decomposition
Lu(Co3Si2)2 LuCo3Si2 Co
Computed at
2024-10-08 23:05:47
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: agm005240295).
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 agm005240295
data_agm005240295
_cell_length_a 3.66480
_cell_length_b 14.61754
_cell_length_c 14.61754
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.15485
_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
Lu1 Lu 0.75000 0.70659 0.10040 1.00000
Lu2 Lu 0.25000 0.29341 0.89960 1.00000
Lu3 Lu 0.75000 0.39381 0.29341 1.00000
Lu4 Lu 0.25000 0.60619 0.70659 1.00000
Lu5 Lu 0.75000 0.89960 0.60619 1.00000
Lu6 Lu 0.25000 0.10040 0.39381 1.00000
Co1 Co 0.75000 0.58756 0.85168 1.00000
Co2 Co 0.25000 0.41244 0.14832 1.00000
Co3 Co 0.75000 0.26413 0.41244 1.00000
Co4 Co 0.25000 0.73587 0.58756 1.00000
Co5 Co 0.75000 0.14832 0.73587 1.00000
Co6 Co 0.25000 0.85168 0.26413 1.00000
Co7 Co 0.75000 0.45973 0.53397 1.00000
Co8 Co 0.25000 0.54027 0.46603 1.00000
Co9 Co 0.75000 0.07424 0.54027 1.00000
Co10 Co 0.25000 0.92576 0.45973 1.00000
Co11 Co 0.75000 0.46603 0.92576 1.00000
Co12 Co 0.25000 0.53397 0.07424 1.00000
Co13 Co 0.75000 0.90036 0.02827 1.00000
Co14 Co 0.25000 0.09964 0.97173 1.00000
Co15 Co 0.75000 0.12790 0.09964 1.00000
Co16 Co 0.25000 0.87210 0.90036 1.00000
Co17 Co 0.75000 0.97173 0.87210 1.00000
Co18 Co 0.25000 0.02827 0.12790 1.00000
Co19 Co 0.75000 0.77512 0.34701 1.00000
Co20 Co 0.25000 0.22488 0.65299 1.00000
Co21 Co 0.75000 0.57190 0.22488 1.00000
Co22 Co 0.25000 0.42810 0.77512 1.00000
Co23 Co 0.75000 0.65299 0.42810 1.00000
Co24 Co 0.25000 0.34701 0.57190 1.00000
Co25 Co 0.75000 0.95089 0.21844 1.00000
Co26 Co 0.25000 0.04911 0.78156 1.00000
Co27 Co 0.75000 0.26754 0.04911 1.00000
Co28 Co 0.25000 0.73246 0.95089 1.00000
Co29 Co 0.75000 0.78156 0.73246 1.00000
Co30 Co 0.25000 0.21844 0.26754 1.00000
Si1 Si 0.75000 0.44380 0.68190 1.00000
Si2 Si 0.25000 0.55620 0.31810 1.00000
Si3 Si 0.75000 0.23810 0.55620 1.00000
Si4 Si 0.25000 0.76190 0.44380 1.00000
Si5 Si 0.75000 0.31810 0.76190 1.00000
Si6 Si 0.25000 0.68190 0.23810 1.00000
Si7 Si 0.75000 0.75255 0.86933 1.00000
Si8 Si 0.25000 0.24745 0.13067 1.00000
Si9 Si 0.75000 0.11677 0.24745 1.00000
Si10 Si 0.25000 0.88323 0.75255 1.00000
Si11 Si 0.75000 0.13067 0.88323 1.00000
Si12 Si 0.25000 0.86933 0.11677 1.00000
Si13 Si 0.75000 0.93880 0.36946 1.00000
Si14 Si 0.25000 0.06120 0.63054 1.00000
Si15 Si 0.75000 0.43066 0.06120 1.00000
Si16 Si 0.25000 0.56934 0.93880 1.00000
Si17 Si 0.75000 0.63054 0.56934 1.00000
Si18 Si 0.25000 0.36946 0.43066 1.00000
