Sm3SiSe2N3
Alexandria ALEXAlex-ID: agm034236675 · Space group: R-3 (#148)
Basic Information
Formula
Sm3SiSe2N3
Alex-ID
agm034236675
Elements
4
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,061.66
ų
Cell a
11.4073
Å
Cell b
11.4073
Å
Cell c
11.4073
Å
α angle
111.23
°
β angle
111.23
°
γ angle
111.23
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3SiSe2N3
Sm
18.00 · 33.3%
Si
6.00 · 11.1%
Se
12.00 · 22.2%
N
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7418
eV/atom
Corrected total energy
-396.6480
eV
Raw total energy
-396.6480
eV
Electronic Structure
Indirect band gap
2.1617
eV
Direct band gap
2.1692
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_24_spg148
Decomposition
Sm3SiSe2N3
Computed at
2024-09-05 03:30:38.827721
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: agm034236675).
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 agm034236675
data_agm034236675
_cell_length_a 11.40726
_cell_length_b 11.40726
_cell_length_c 11.40726
_cell_angle_alpha 111.23241
_cell_angle_beta 111.23241
_cell_angle_gamma 111.23241
_cell_volume 1061.66022
_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 0.12149 0.96121 0.24316 1.00000
Sm2 Sm 0.29782 0.67519 0.38737 1.00000
Sm3 Sm 0.87851 0.03879 0.75684 1.00000
Sm4 Sm 0.32481 0.61263 0.70218 1.00000
Sm5 Sm 0.82163 0.55054 0.03711 1.00000
Sm6 Sm 0.70218 0.32481 0.61263 1.00000
Sm7 Sm 0.96121 0.24316 0.12149 1.00000
Sm8 Sm 0.03879 0.75684 0.87851 1.00000
Sm9 Sm 0.44946 0.96289 0.17837 1.00000
Sm10 Sm 0.38737 0.29782 0.67519 1.00000
Sm11 Sm 0.55054 0.03711 0.82163 1.00000
Sm12 Sm 0.24316 0.12149 0.96121 1.00000
Sm13 Sm 0.03711 0.82163 0.55054 1.00000
Sm14 Sm 0.61263 0.70218 0.32481 1.00000
Sm15 Sm 0.17837 0.44946 0.96289 1.00000
Sm16 Sm 0.75684 0.87851 0.03879 1.00000
Sm17 Sm 0.96289 0.17837 0.44946 1.00000
Sm18 Sm 0.67519 0.38737 0.29782 1.00000
Si1 Si 0.28896 0.38876 0.20574 1.00000
Si2 Si 0.61124 0.79426 0.71104 1.00000
Si3 Si 0.38876 0.20574 0.28896 1.00000
Si4 Si 0.79426 0.71104 0.61124 1.00000
Si5 Si 0.20574 0.28896 0.38876 1.00000
Si6 Si 0.71104 0.61124 0.79426 1.00000
Se1 Se 0.29307 0.87389 0.83345 1.00000
Se2 Se 0.83345 0.29307 0.87389 1.00000
Se3 Se 0.01080 0.46222 0.67832 1.00000
Se4 Se 0.67832 0.01080 0.46222 1.00000
Se5 Se 0.53778 0.32168 0.98920 1.00000
Se6 Se 0.32168 0.98920 0.53778 1.00000
Se7 Se 0.12611 0.16655 0.70693 1.00000
Se8 Se 0.16655 0.70693 0.12611 1.00000
Se9 Se 0.70693 0.12611 0.16655 1.00000
Se10 Se 0.46222 0.67832 0.01080 1.00000
Se11 Se 0.98920 0.53778 0.32168 1.00000
Se12 Se 0.87389 0.83345 0.29307 1.00000
N1 N 0.44227 0.78224 0.64279 1.00000
N2 N 0.75161 0.98423 0.87955 1.00000
N3 N 0.23135 0.41275 0.33046 1.00000
N4 N 0.24839 0.01577 0.12045 1.00000
N5 N 0.12045 0.24839 0.01577 1.00000
N6 N 0.76865 0.58725 0.66954 1.00000
N7 N 0.01577 0.12045 0.24839 1.00000
N8 N 0.98423 0.87955 0.75161 1.00000
N9 N 0.41275 0.33046 0.23135 1.00000
N10 N 0.87955 0.75161 0.98423 1.00000
N11 N 0.58725 0.66954 0.76865 1.00000
N12 N 0.21776 0.35721 0.55773 1.00000
N13 N 0.78224 0.64279 0.44227 1.00000
N14 N 0.66954 0.76865 0.58725 1.00000
N15 N 0.55773 0.21776 0.35721 1.00000
N16 N 0.33046 0.23135 0.41275 1.00000
N17 N 0.35721 0.55773 0.21776 1.00000
N18 N 0.64279 0.44227 0.78224 1.00000
