InSnSe2
Alexandria ALEXAlex-ID: agm070990982 · Space group: P4_332 (#212)
Basic Information
Formula
InSnSe2
Alex-ID
agm070990982
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,398.18
ų
Cell a
11.1820
Å
Cell b
11.1820
Å
Cell c
11.1820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InSnSe2
In
12.00 · 25.0%
Sn
12.00 · 25.0%
Se
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2667
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-174.7505
eV
Raw total energy
-174.7505
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0182
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11071_spg212
Decomposition
SnSe InSe
Computed at
2024-08-07 08:20:12.802054
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: agm070990982).
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 agm070990982
data_agm070990982
_cell_length_a 11.18203
_cell_length_b 11.18203
_cell_length_c 11.18203
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1398.17736
_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
In1 In 0.62500 0.16760 0.08240 1.00000
In2 In 0.87500 0.83240 0.58240 1.00000
In3 In 0.37500 0.66760 0.41760 1.00000
In4 In 0.12500 0.33240 0.91760 1.00000
In5 In 0.08240 0.62500 0.16760 1.00000
In6 In 0.58240 0.87500 0.83240 1.00000
In7 In 0.41760 0.37500 0.66760 1.00000
In8 In 0.91760 0.12500 0.33240 1.00000
In9 In 0.16760 0.08240 0.62500 1.00000
In10 In 0.83240 0.58240 0.87500 1.00000
In11 In 0.66760 0.41760 0.37500 1.00000
In12 In 0.33240 0.91760 0.12500 1.00000
Sn1 Sn 0.62500 0.95746 0.29254 1.00000
Sn2 Sn 0.87500 0.04254 0.79254 1.00000
Sn3 Sn 0.37500 0.45746 0.20746 1.00000
Sn4 Sn 0.12500 0.54254 0.70746 1.00000
Sn5 Sn 0.29254 0.62500 0.95746 1.00000
Sn6 Sn 0.79254 0.87500 0.04254 1.00000
Sn7 Sn 0.20746 0.37500 0.45746 1.00000
Sn8 Sn 0.70746 0.12500 0.54254 1.00000
Sn9 Sn 0.95746 0.29254 0.62500 1.00000
Sn10 Sn 0.04254 0.79254 0.87500 1.00000
Sn11 Sn 0.45746 0.20746 0.37500 1.00000
Sn12 Sn 0.54254 0.70746 0.12500 1.00000
Se1 Se 0.11595 0.10211 0.86413 1.00000
Se2 Se 0.38405 0.89789 0.36413 1.00000
Se3 Se 0.88405 0.60211 0.63587 1.00000
Se4 Se 0.61595 0.39789 0.13587 1.00000
Se5 Se 0.86413 0.11595 0.10211 1.00000
Se6 Se 0.36413 0.38405 0.89789 1.00000
Se7 Se 0.63587 0.88405 0.60211 1.00000
Se8 Se 0.13587 0.61595 0.39789 1.00000
Se9 Se 0.10211 0.86413 0.11595 1.00000
Se10 Se 0.89789 0.36413 0.38405 1.00000
Se11 Se 0.60211 0.63587 0.88405 1.00000
Se12 Se 0.39789 0.13587 0.61595 1.00000
Se13 Se 0.35211 0.86595 0.88587 1.00000
Se14 Se 0.14789 0.13405 0.38587 1.00000
Se15 Se 0.85211 0.63405 0.11413 1.00000
Se16 Se 0.64789 0.36595 0.61413 1.00000
Se17 Se 0.36595 0.61413 0.64789 1.00000
Se18 Se 0.63405 0.11413 0.85211 1.00000
Se19 Se 0.13405 0.38587 0.14789 1.00000
Se20 Se 0.86595 0.88587 0.35211 1.00000
Se21 Se 0.11413 0.85211 0.63405 1.00000
Se22 Se 0.61413 0.64789 0.36595 1.00000
Se23 Se 0.88587 0.35211 0.86595 1.00000
Se24 Se 0.38587 0.14789 0.13405 1.00000
