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Cd3Se4

Alexandria ALEX

Alex-ID: agm005228758 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Cd3Se4
Alex-ID
agm005228758
Elements
2
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
995.11
ų
Cell a
12.9694
Å
Cell b
12.9694
Å
Cell c
10.3818
Å
α angle
60.81
°
β angle
60.81
°
γ angle
41.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Se4
Cd
12.00 · 42.9%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-74.9554
eV
Raw total energy
-74.9554
eV

Electronic Structure

Indirect band gap
0.6266
eV
Direct band gap
0.7486
eV
DOS at Fermi level
-0.1930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1761_spg8

Decomposition

CdSe Se

Computed at

2023-05-12 08:46:46.518703

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: agm005228758).

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 agm005228758
data_agm005228758
_cell_length_a     12.96938
_cell_length_b     12.96938
_cell_length_c     10.38181
_cell_angle_alpha  60.81086
_cell_angle_beta   60.81086
_cell_angle_gamma  41.93041
_cell_volume       995.11416
_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 0.08809 0.67312 0.90726 1.00000
  Cd2 Cd 0.00844 0.67053 0.33777 1.00000
  Cd3 Cd 0.34335 0.73152 0.82526 1.00000
  Cd4 Cd 0.26116 0.85461 0.20434 1.00000
  Cd5 Cd 0.54939 0.89098 0.78139 1.00000
  Cd6 Cd 0.41616 0.00057 0.15155 1.00000
  Cd7 Cd 0.67312 0.08809 0.90726 1.00000
  Cd8 Cd 0.67053 0.00844 0.33777 1.00000
  Cd9 Cd 0.89098 0.54939 0.78139 1.00000
  Cd10 Cd 0.00057 0.41616 0.15155 1.00000
  Cd11 Cd 0.73152 0.34335 0.82526 1.00000
  Cd12 Cd 0.85461 0.26116 0.20434 1.00000
  Se1 Se 0.09557 0.48529 0.85926 1.00000
  Se2 Se 0.17834 0.44465 0.19461 1.00000
  Se3 Se 0.12505 0.86534 0.68298 1.00000
  Se4 Se 0.06023 0.79984 0.40579 1.00000
  Se5 Se 0.11449 0.11449 0.29777 1.00000
  Se6 Se 0.48529 0.09557 0.85926 1.00000
  Se7 Se 0.44465 0.17834 0.19461 1.00000
  Se8 Se 0.47049 0.47049 0.79312 1.00000
  Se9 Se 0.30295 0.91381 0.91078 1.00000
  Se10 Se 0.47446 0.73578 0.34089 1.00000
  Se11 Se 0.73350 0.73350 0.56150 1.00000
  Se12 Se 0.82342 0.82342 0.13690 1.00000
  Se13 Se 0.86534 0.12505 0.68298 1.00000
  Se14 Se 0.79984 0.06023 0.40579 1.00000
  Se15 Se 0.91381 0.30295 0.91078 1.00000
  Se16 Se 0.73578 0.47446 0.34089 1.00000
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