Sm12Al4Cr3Se28
Alexandria ALEXAlex-ID: agm016838282 · Space group: P1 (#1)
Basic Information
Formula
Sm12Al4Cr3Se28
Alex-ID
agm016838282
Elements
4
Sites
47
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,176.65
ų
Cell a
10.2482
Å
Cell b
12.1159
Å
Cell c
12.1143
Å
α angle
94.12
°
β angle
114.99
°
γ angle
115.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm12Al4Cr3Se28
Sm
12.00 · 25.5%
Al
4.00 · 8.5%
Cr
3.00 · 6.4%
Se
28.00 · 59.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4696
eV/atom
Corrected total energy
-267.2882
eV
Raw total energy
-267.2882
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.4861
Total magnetisation
10.0012
μB
Additional Information
Prototype ID
A3B4C12D28_0_spg1
Decomposition
Cr3Se4 Sm3AlSe6
Computed at
2024-12-25 18:27:22
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: agm016838282).
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 agm016838282
data_agm016838282
_cell_length_a 10.24824
_cell_length_b 12.11594
_cell_length_c 12.11433
_cell_angle_alpha 94.11802
_cell_angle_beta 114.98557
_cell_angle_gamma 115.01987
_cell_volume 1176.64725
_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 0.15953 0.93816 0.77878 1.00000
Sm2 Sm 0.65625 0.43212 0.28391 1.00000
Sm3 Sm 0.32039 0.17230 0.54539 1.00000
Sm4 Sm 0.82814 0.66807 0.04836 1.00000
Sm5 Sm 0.59157 0.97072 0.74782 1.00000
Sm6 Sm 0.09413 0.46811 0.24617 1.00000
Sm7 Sm 0.81458 0.03627 0.19392 1.00000
Sm8 Sm 0.30894 0.52499 0.67793 1.00000
Sm9 Sm 0.62873 0.78221 0.41490 1.00000
Sm10 Sm 0.15490 0.31048 0.93007 1.00000
Sm11 Sm 0.38266 0.00305 0.23065 1.00000
Sm12 Sm 0.86332 0.49486 0.70672 1.00000
Al1 Al 0.31376 0.65395 0.97925 1.00000
Al2 Al 0.82004 0.14739 0.48735 1.00000
Al3 Al 0.56758 0.23583 0.89938 1.00000
Al4 Al 0.06764 0.73282 0.40284 1.00000
Cr1 Cr 0.77046 0.77011 0.77021 1.00000
Cr2 Cr 0.27293 0.27349 0.27343 1.00000
Cr3 Cr 0.02294 0.02203 0.02216 1.00000
Se1 Se 0.00144 0.33309 0.66949 1.00000
Se2 Se 0.50052 0.83570 0.16687 1.00000
Se3 Se 0.75120 0.41585 0.08718 1.00000
Se4 Se 0.25222 0.92073 0.58251 1.00000
Se5 Se 0.06344 0.50741 0.97561 1.00000
Se6 Se 0.57594 0.99655 0.48689 1.00000
Se7 Se 0.21647 0.69770 0.78051 1.00000
Se8 Se 0.71929 0.19773 0.28995 1.00000
Se9 Se 0.44105 0.53448 0.95342 1.00000
Se10 Se 0.93388 0.01757 0.46140 1.00000
Se11 Se 0.66145 0.23532 0.74942 1.00000
Se12 Se 0.16953 0.73380 0.25699 1.00000
Se13 Se 0.51940 0.03942 0.94988 1.00000
Se14 Se 0.01836 0.53554 0.45023 1.00000
Se15 Se 0.29857 0.21450 0.77893 1.00000
Se16 Se 0.79537 0.70444 0.27855 1.00000
Se17 Se 0.39812 0.49954 0.25208 1.00000
Se18 Se 0.92068 0.01927 0.78676 1.00000
Se19 Se 0.06898 0.83441 0.96808 1.00000
Se20 Se 0.54974 0.30661 0.45211 1.00000
Se21 Se 0.71937 0.85144 0.95133 1.00000
Se22 Se 0.18400 0.32970 0.42920 1.00000
Se23 Se 0.64279 0.53961 0.77411 1.00000
Se24 Se 0.12804 0.02977 0.26441 1.00000
Se25 Se 0.98022 0.21489 0.07950 1.00000
Se26 Se 0.48824 0.72264 0.59102 1.00000
Se27 Se 0.33239 0.19630 0.09859 1.00000
Se28 Se 0.84003 0.70828 0.60504 1.00000
