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AlCdInSe4

Alexandria ALEX

Alex-ID: agm065709669 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
AlCdInSe4
Alex-ID
agm065709669
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
201.65
ų
Cell a
6.9868
Å
Cell b
6.9868
Å
Cell c
6.9868
Å
α angle
128.79
°
β angle
128.79
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCdInSe4
Al
1.00 · 14.3%
Cd
1.00 · 14.3%
In
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6924
eV/atom
Corrected total energy
-26.2479
eV
Raw total energy
-26.2479
eV

Electronic Structure

Indirect band gap
1.3629
eV
Direct band gap
1.3629
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

AlCdInSe4

Computed at

2024-09-25 12:28:58.140986

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: agm065709669).

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 agm065709669
data_agm065709669
_cell_length_a     6.98681
_cell_length_b     6.98681
_cell_length_c     6.98681
_cell_angle_alpha  128.79441
_cell_angle_beta   128.79441
_cell_angle_gamma  75.34161
_cell_volume       201.64887
_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
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.11196 0.60385 0.00369 1.00000
  Se2 Se 0.39615 0.39984 0.50811 1.00000
  Se3 Se 0.60016 0.10826 0.99631 1.00000
  Se4 Se 0.89174 0.88804 0.49189 1.00000
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