Sm2Si4Ir7
Alexandria ALEXAlex-ID: agm024773272 · Space group: Pnma (#62)
Basic Information
Formula
Sm2Si4Ir7
Alex-ID
agm024773272
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
864.43
ų
Cell a
3.9914
Å
Cell b
10.9586
Å
Cell c
19.7629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si4Ir7
Sm
8.00 · 15.4%
Si
16.00 · 30.8%
Ir
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0854
eV/atom
Formation energy
-0.8242
eV/atom
Corrected total energy
-415.5211
eV
Raw total energy
-415.5211
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
30.3941
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C7_27_spg62
Decomposition
SmSiIr2 Sm6Si19Ir30 SmIr2
Computed at
2024-11-13 17:33:56.624045
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: agm024773272).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024773272
data_agm024773272
_cell_length_a 3.99140
_cell_length_b 10.95856
_cell_length_c 19.76288
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 864.42735
_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 0.25000 0.48251 0.71892 1.00000
Sm2 Sm 0.25000 0.01749 0.21892 1.00000
Sm3 Sm 0.75000 0.98251 0.78108 1.00000
Sm4 Sm 0.75000 0.74747 0.47379 1.00000
Sm5 Sm 0.25000 0.24747 0.02621 1.00000
Sm6 Sm 0.25000 0.25253 0.52621 1.00000
Sm7 Sm 0.75000 0.75253 0.97379 1.00000
Sm8 Sm 0.75000 0.51749 0.28108 1.00000
Si1 Si 0.25000 0.29443 0.23713 1.00000
Si2 Si 0.75000 0.07589 0.58228 1.00000
Si3 Si 0.25000 0.92411 0.41772 1.00000
Si4 Si 0.75000 0.70557 0.76287 1.00000
Si5 Si 0.75000 0.24831 0.90673 1.00000
Si6 Si 0.25000 0.56104 0.41379 1.00000
Si7 Si 0.25000 0.74831 0.59327 1.00000
Si8 Si 0.25000 0.93896 0.91379 1.00000
Si9 Si 0.75000 0.43896 0.58621 1.00000
Si10 Si 0.75000 0.25169 0.40673 1.00000
Si11 Si 0.75000 0.06104 0.08621 1.00000
Si12 Si 0.25000 0.75169 0.09327 1.00000
Si13 Si 0.75000 0.79443 0.26287 1.00000
Si14 Si 0.25000 0.57589 0.91772 1.00000
Si15 Si 0.75000 0.42411 0.08228 1.00000
Si16 Si 0.25000 0.20557 0.73713 1.00000
Ir1 Ir 0.25000 0.75184 0.84875 1.00000
Ir2 Ir 0.25000 0.14068 0.86468 1.00000
Ir3 Ir 0.75000 0.95714 0.33815 1.00000
Ir4 Ir 0.75000 0.28809 0.78845 1.00000
Ir5 Ir 0.25000 0.11568 0.36933 1.00000
Ir6 Ir 0.25000 0.38432 0.86933 1.00000
Ir7 Ir 0.25000 0.74816 0.34875 1.00000
Ir8 Ir 0.75000 0.54286 0.83815 1.00000
Ir9 Ir 0.25000 0.93877 0.53577 1.00000
Ir10 Ir 0.25000 0.56123 0.03577 1.00000
Ir11 Ir 0.75000 0.04654 0.95590 1.00000
Ir12 Ir 0.75000 0.45346 0.45590 1.00000
Ir13 Ir 0.75000 0.88432 0.63067 1.00000
Ir14 Ir 0.25000 0.04286 0.66185 1.00000
Ir15 Ir 0.25000 0.35932 0.36468 1.00000
Ir16 Ir 0.75000 0.06123 0.46423 1.00000
Ir17 Ir 0.25000 0.71191 0.21155 1.00000
Ir18 Ir 0.25000 0.78809 0.71155 1.00000
Ir19 Ir 0.75000 0.24816 0.15125 1.00000
Ir20 Ir 0.25000 0.45714 0.16185 1.00000
Ir21 Ir 0.75000 0.61568 0.13067 1.00000
Ir22 Ir 0.75000 0.43877 0.96423 1.00000
Ir23 Ir 0.75000 0.25184 0.65125 1.00000
Ir24 Ir 0.75000 0.85932 0.13532 1.00000
Ir25 Ir 0.25000 0.54654 0.54410 1.00000
Ir26 Ir 0.75000 0.64068 0.63532 1.00000
Ir27 Ir 0.75000 0.21191 0.28845 1.00000
Ir28 Ir 0.25000 0.95346 0.04410 1.00000
