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Cd5Se

Alexandria ALEX

Alex-ID: agm005462068 · Space group: Cm (#8)

Basic Information

Formula
Cd5Se
Alex-ID
agm005462068
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.69
ų
Cell a
6.5802
Å
Cell b
6.5802
Å
Cell c
8.9690
Å
α angle
45.82
°
β angle
45.82
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Se
Cd
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.0591
eV/atom
Corrected total energy
-8.4631
eV
Raw total energy
-8.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1373
eV
DOS at Fermi level
1.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_528_spg8

Decomposition

CdSe Cd

Computed at

2023-03-21 22:39:18.848986

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: agm005462068).

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 agm005462068
data_agm005462068
_cell_length_a     6.58020
_cell_length_b     6.58020
_cell_length_c     8.96899
_cell_angle_alpha  45.82064
_cell_angle_beta   45.82064
_cell_angle_gamma  33.70075
_cell_volume       147.68717
_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 0.85468 0.85468 0.15562 1.00000
  Cd2 Cd 0.61397 0.61397 0.84876 1.00000
  Cd3 Cd 0.28973 0.28973 0.47525 1.00000
  Cd4 Cd 0.52175 0.52175 0.56328 1.00000
  Cd5 Cd 0.07153 0.07153 0.23799 1.00000
  Se1 Se 0.81501 0.81501 0.88578 1.00000
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