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CdGa4As4Se

Alexandria ALEX

Alex-ID: agm005269804 · Space group: R3m (#160)

Basic Information

Formula
CdGa4As4Se
Alex-ID
agm005269804
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
247.76
ų
Cell a
4.0998
Å
Cell b
4.0998
Å
Cell c
17.1840
Å
α angle
83.15
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa4As4Se
Cd
1.00 · 10.0%
Ga
4.00 · 40.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-38.9840
eV
Raw total energy
-38.9840
eV

Electronic Structure

Indirect band gap
0.0611
eV
Direct band gap
0.0611
eV
DOS at Fermi level
0.4997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_16_spg160

Decomposition

GaAs CdSe

Computed at

2024-10-04 09:22:33

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: agm005269804).

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 agm005269804
data_agm005269804
_cell_length_a     4.09984
_cell_length_b     4.09984
_cell_length_c     17.18396
_cell_angle_alpha  83.14872
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       247.75823
_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
  Cd1 Cd 0.99767 0.99533 0.00700 1.00000
  Ga1 Ga 0.59724 0.19447 0.20829 1.00000
  Ga2 Ga 0.19911 0.39822 0.40267 1.00000
  Ga3 Ga 0.80099 0.60197 0.59704 1.00000
  Ga4 Ga 0.40318 0.80637 0.79045 1.00000
  As1 As 0.94638 0.89277 0.16085 1.00000
  As2 As 0.54827 0.09653 0.35520 1.00000
  As3 As 0.15016 0.30032 0.54953 1.00000
  As4 As 0.75201 0.50402 0.74398 1.00000
  Se1 Se 0.35500 0.71000 0.93500 1.00000
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