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In2AgSe3I

Alexandria ALEX

Alex-ID: agm005243136 · Space group: Cm (#8)

Basic Information

Formula
In2AgSe3I
Alex-ID
agm005243136
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
226.85
ų
Cell a
7.4110
Å
Cell b
7.4110
Å
Cell c
7.6764
Å
α angle
80.79
°
β angle
80.79
°
γ angle
33.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2AgSe3I
In
2.00 · 28.6%
Ag
1.00 · 14.3%
Se
3.00 · 42.9%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.4437
eV/atom
Corrected total energy
-23.5183
eV
Raw total energy
-23.5183
eV

Electronic Structure

Indirect band gap
0.4286
eV
Direct band gap
0.4328
eV
DOS at Fermi level
0.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_80_spg8

Decomposition

InSeI InAgSe2

Computed at

2023-04-21 00:02:12.936636

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: agm005243136).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005243136
data_agm005243136
_cell_length_a     7.41096
_cell_length_b     7.41096
_cell_length_c     7.67643
_cell_angle_alpha  80.79251
_cell_angle_beta   80.79251
_cell_angle_gamma  33.07337
_cell_volume       226.84855
_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 0.56583 0.56583 0.82750 1.00000
  In2 In 0.81020 0.81020 0.05953 1.00000
  Ag1 Ag 0.30604 0.30604 0.53824 1.00000
  Se1 Se 0.00191 0.00191 0.02630 1.00000
  Se2 Se 0.24038 0.24038 0.23893 1.00000
  Se3 Se 0.75181 0.75181 0.74952 1.00000
  I1 I 0.51133 0.51133 0.49748 1.00000
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