InSeI
Alexandria ALEXAlex-ID: agm005237500 · Space group: I4_1/a (#88)
Basic Information
Formula
InSeI
Alex-ID
agm005237500
Elements
3
Sites
48
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
1,955.19
ų
Cell a
14.6769
Å
Cell b
14.6769
Å
Cell c
14.6769
Å
α angle
97.17
°
β angle
97.17
°
γ angle
138.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InSeI
In
16.00 · 33.3%
Se
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5236
eV/atom
Corrected total energy
-150.1004
eV
Raw total energy
-150.1004
eV
Electronic Structure
Indirect band gap
1.5143
eV
Direct band gap
1.5143
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC_332_spg88
Decomposition
InSeI
Computed at
2023-04-19 23:01:05.710042
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: agm005237500).
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 agm005237500
data_agm005237500
_cell_length_a 14.67693
_cell_length_b 14.67693
_cell_length_c 14.67693
_cell_angle_alpha 97.17098
_cell_angle_beta 97.17098
_cell_angle_gamma 138.61970
_cell_volume 1955.18743
_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 0.98831 0.91423 0.64015 1.00000
In2 In 0.59816 0.73831 0.57408 1.00000
In3 In 0.16423 0.02408 0.42592 1.00000
In4 In 0.27408 0.34816 0.35985 1.00000
In5 In 0.26169 0.83577 0.85985 1.00000
In6 In 0.65184 0.01169 0.92592 1.00000
In7 In 0.08577 0.72592 0.07408 1.00000
In8 In 0.97592 0.40184 0.14015 1.00000
In9 In 0.30486 0.35101 0.64812 1.00000
In10 In 0.90674 0.05486 0.45385 1.00000
In11 In 0.60101 0.45290 0.54615 1.00000
In12 In 0.70290 0.65674 0.35188 1.00000
In13 In 0.94514 0.39899 0.85188 1.00000
In14 In 0.34326 0.69514 0.04615 1.00000
In15 In 0.64899 0.29710 0.95385 1.00000
In16 In 0.54710 0.09326 0.14812 1.00000
Se1 Se 0.24873 0.12672 0.61828 1.00000
Se2 Se 0.88044 0.99873 0.62201 1.00000
Se3 Se 0.37672 0.25843 0.37799 1.00000
Se4 Se 0.50843 0.63044 0.38172 1.00000
Se5 Se 0.00127 0.62328 0.88172 1.00000
Se6 Se 0.36956 0.75127 0.87799 1.00000
Se7 Se 0.87328 0.49157 0.12201 1.00000
Se8 Se 0.74157 0.11956 0.11828 1.00000
Se9 Se 0.83713 0.66667 0.49940 1.00000
Se10 Se 0.58773 0.58713 0.67046 1.00000
Se11 Se 0.91667 0.91727 0.32954 1.00000
Se12 Se 0.16727 0.33773 0.50060 1.00000
Se13 Se 0.41287 0.08333 0.00060 1.00000
Se14 Se 0.66227 0.16287 0.82954 1.00000
Se15 Se 0.33333 0.83273 0.17046 1.00000
Se16 Se 0.08273 0.41227 0.99940 1.00000
I1 I 0.01864 0.90237 0.82292 1.00000
I2 I 0.44571 0.76864 0.61627 1.00000
I3 I 0.15237 0.82944 0.38373 1.00000
I4 I 0.07944 0.19571 0.17708 1.00000
I5 I 0.23136 0.84763 0.67708 1.00000
I6 I 0.80429 0.98136 0.88373 1.00000
I7 I 0.09763 0.92056 0.11627 1.00000
I8 I 0.17056 0.55429 0.32292 1.00000
I9 I 0.27975 0.39285 0.82363 1.00000
I10 I 0.70612 0.02975 0.38690 1.00000
I11 I 0.64285 0.31922 0.61310 1.00000
I12 I 0.56922 0.45612 0.17637 1.00000
I13 I 0.97025 0.35715 0.67637 1.00000
I14 I 0.54388 0.72025 0.11310 1.00000
I15 I 0.60715 0.43078 0.88690 1.00000
I16 I 0.68078 0.29388 0.32363 1.00000
