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Cd3Se2

Alexandria ALEX

Alex-ID: agm005505970 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd3Se2
Alex-ID
agm005505970
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
247.72
ų
Cell a
8.8669
Å
Cell b
7.2506
Å
Cell c
6.7855
Å
α angle
78.28
°
β angle
53.19
°
γ angle
48.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Se2
Cd
6.00 · 60.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
-0.2208
eV/atom
Corrected total energy
-21.7114
eV
Raw total energy
-21.7114
eV

Electronic Structure

Indirect band gap
0.0348
eV
Direct band gap
0.2209
eV
DOS at Fermi level
1.1075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

CdSe Cd

Computed at

2023-03-20 12:58:05.106907

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: agm005505970).

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 agm005505970
data_agm005505970
_cell_length_a     8.86687
_cell_length_b     7.25058
_cell_length_c     6.78548
_cell_angle_alpha  78.27706
_cell_angle_beta   53.19314
_cell_angle_gamma  48.52980
_cell_volume       247.71672
_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 0.77810 0.42459 0.31817 1.00000
  Cd2 Cd 0.47914 0.31817 0.42459 1.00000
  Cd3 Cd 0.82541 0.47190 0.77086 1.00000
  Cd4 Cd 0.93183 0.77086 0.47190 1.00000
  Cd5 Cd 0.05207 0.94793 0.94793 1.00000
  Cd6 Cd 0.30207 0.19793 0.19793 1.00000
  Se1 Se 0.19253 0.83992 0.46938 1.00000
  Se2 Se 0.49817 0.46938 0.83992 1.00000
  Se3 Se 0.41008 0.05747 0.75183 1.00000
  Se4 Se 0.78062 0.75183 0.05747 1.00000
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