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In5Se4

Alexandria ALEX

Alex-ID: agm005502028 · Space group: I4/mmm (#139)

Basic Information

Formula
In5Se4
Alex-ID
agm005502028
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.16
ų
Cell a
9.2210
Å
Cell b
9.2210
Å
Cell c
9.2210
Å
α angle
92.61
°
β angle
92.61
°
γ angle
155.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Se4
In
5.00 · 55.6%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.2382
eV/atom
Corrected total energy
-29.9547
eV
Raw total energy
-29.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_68_spg139

Decomposition

InSe In

Computed at

2023-03-19 15:16:56.453342

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: agm005502028).

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 agm005502028
data_agm005502028
_cell_length_a     9.22096
_cell_length_b     9.22096
_cell_length_c     9.22096
_cell_angle_alpha  92.60604
_cell_angle_beta   92.60604
_cell_angle_gamma  155.37626
_cell_volume       319.15574
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.32090 0.67910 0.00000 1.00000
  In3 In 0.67910 0.32090 0.00000 1.00000
  In4 In 0.67910 0.67910 0.35820 1.00000
  In5 In 0.32090 0.32090 0.64180 1.00000
  Se1 Se 0.20971 0.00000 0.20971 1.00000
  Se2 Se 0.79029 0.00000 0.79029 1.00000
  Se3 Se 0.00000 0.79029 0.79029 1.00000
  Se4 Se 0.00000 0.20971 0.20971 1.00000
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