Sm7Cu2Si5
Alexandria ALEXAlex-ID: agm007922571 · Space group: Pnma (#62)
Basic Information
Formula
Sm7Cu2Si5
Alex-ID
agm007922571
Elements
3
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,315.94
ų
Cell a
4.2531
Å
Cell b
13.5287
Å
Cell c
22.8705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm7Cu2Si5
Sm
28.00 · 50.0%
Cu
8.00 · 14.3%
Si
20.00 · 35.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6244
eV/atom
Corrected total energy
-308.9654
eV
Raw total energy
-308.9654
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
45.6214
Total magnetisation
6.4298
μB
Additional Information
Prototype ID
A2B5C7_6_spg62
Decomposition
Sm7Cu2Si5
Computed at
2025-02-04 05:31:05
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: agm007922571).
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 agm007922571
data_agm007922571
_cell_length_a 4.25310
_cell_length_b 13.52868
_cell_length_c 22.87049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1315.94219
_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
Sm1 Sm 0.75000 0.11371 0.47938 1.00000
Sm2 Sm 0.75000 0.38629 0.97938 1.00000
Sm3 Sm 0.25000 0.88629 0.52062 1.00000
Sm4 Sm 0.25000 0.61371 0.02062 1.00000
Sm5 Sm 0.75000 0.52552 0.13271 1.00000
Sm6 Sm 0.75000 0.97448 0.63271 1.00000
Sm7 Sm 0.25000 0.47448 0.86729 1.00000
Sm8 Sm 0.25000 0.02552 0.36729 1.00000
Sm9 Sm 0.75000 0.25093 0.11624 1.00000
Sm10 Sm 0.75000 0.24907 0.61624 1.00000
Sm11 Sm 0.25000 0.74907 0.88376 1.00000
Sm12 Sm 0.25000 0.75093 0.38376 1.00000
Sm13 Sm 0.75000 0.39407 0.27326 1.00000
Sm14 Sm 0.75000 0.10593 0.77326 1.00000
Sm15 Sm 0.25000 0.60593 0.72674 1.00000
Sm16 Sm 0.25000 0.89407 0.22674 1.00000
Sm17 Sm 0.75000 0.54025 0.43037 1.00000
Sm18 Sm 0.75000 0.95975 0.93037 1.00000
Sm19 Sm 0.25000 0.45975 0.56963 1.00000
Sm20 Sm 0.25000 0.04025 0.06963 1.00000
Sm21 Sm 0.75000 0.80902 0.10669 1.00000
Sm22 Sm 0.75000 0.69098 0.60669 1.00000
Sm23 Sm 0.25000 0.19098 0.89331 1.00000
Sm24 Sm 0.25000 0.30902 0.39331 1.00000
Sm25 Sm 0.75000 0.66441 0.26538 1.00000
Sm26 Sm 0.75000 0.83559 0.76538 1.00000
Sm27 Sm 0.25000 0.33559 0.73462 1.00000
Sm28 Sm 0.25000 0.16441 0.23462 1.00000
Cu1 Cu 0.75000 0.74497 0.48238 1.00000
Cu2 Cu 0.75000 0.75503 0.98238 1.00000
Cu3 Cu 0.25000 0.25503 0.51762 1.00000
Cu4 Cu 0.25000 0.24497 0.01762 1.00000
Cu5 Cu 0.75000 0.03012 0.27348 1.00000
Cu6 Cu 0.75000 0.46988 0.77348 1.00000
Cu7 Cu 0.25000 0.96988 0.72652 1.00000
Cu8 Cu 0.25000 0.53012 0.22652 1.00000
Si1 Si 0.75000 0.15666 0.99295 1.00000
Si2 Si 0.75000 0.34334 0.49295 1.00000
Si3 Si 0.25000 0.84334 0.00705 1.00000
Si4 Si 0.25000 0.65666 0.50705 1.00000
Si5 Si 0.75000 0.90029 0.42787 1.00000
Si6 Si 0.75000 0.59971 0.92787 1.00000
Si7 Si 0.25000 0.09971 0.57213 1.00000
Si8 Si 0.25000 0.40029 0.07213 1.00000
Si9 Si 0.75000 0.87146 0.32151 1.00000
Si10 Si 0.75000 0.62854 0.82151 1.00000
Si11 Si 0.25000 0.12854 0.67849 1.00000
Si12 Si 0.25000 0.37146 0.17849 1.00000
Si13 Si 0.75000 0.02991 0.16600 1.00000
Si14 Si 0.75000 0.47009 0.66600 1.00000
Si15 Si 0.25000 0.97009 0.83400 1.00000
Si16 Si 0.25000 0.52991 0.33400 1.00000
Si17 Si 0.75000 0.18316 0.33390 1.00000
Si18 Si 0.75000 0.31684 0.83390 1.00000
Si19 Si 0.25000 0.81684 0.66610 1.00000
Si20 Si 0.25000 0.68316 0.16610 1.00000
