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Cd(AsSe2)2

Alexandria ALEX

Alex-ID: agm003453039 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd(AsSe2)2
Alex-ID
agm003453039
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
331.82
ų
Cell a
3.8914
Å
Cell b
6.5873
Å
Cell c
13.5491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(AsSe2)2
Cd
2.00 · 14.3%
As
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.1239
eV/atom
Corrected total energy
-50.1051
eV
Raw total energy
-50.1051
eV

Electronic Structure

Indirect band gap
0.1634
eV
Direct band gap
0.1674
eV
DOS at Fermi level
1.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

As2Se3 CdSe

Computed at

2022-02-16 01:32:43.081054

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: agm003453039).

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 agm003453039
data_agm003453039
_cell_length_a     3.89138
_cell_length_b     6.58729
_cell_length_c     13.54907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.17974
_cell_volume       331.81614
_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 0.59659 0.19318 0.75000 1.00000
  Cd2 Cd 0.40341 0.80682 0.25000 1.00000
  As1 As 0.13566 0.27131 0.43632 1.00000
  As2 As 0.86434 0.72869 0.93632 1.00000
  As3 As 0.13566 0.27131 0.06368 1.00000
  As4 As 0.86434 0.72869 0.56368 1.00000
  Se1 Se 0.77238 0.54475 0.11657 1.00000
  Se2 Se 0.77238 0.54475 0.38343 1.00000
  Se3 Se 0.22762 0.45525 0.88343 1.00000
  Se4 Se 0.22762 0.45525 0.61657 1.00000
  Se5 Se 0.95151 0.90302 0.75000 1.00000
  Se6 Se 0.04849 0.09698 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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