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CdSe3

Alexandria ALEX

Alex-ID: agm005488680 · Space group: Cmcm (#63)

Basic Information

Formula
CdSe3
Alex-ID
agm005488680
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.41
ų
Cell a
8.3655
Å
Cell b
8.3655
Å
Cell c
3.7276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSe3
Cd
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3143
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-22.7623
eV
Raw total energy
-22.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1918
eV
DOS at Fermi level
2.8809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1006_spg63

Decomposition

CdSe Se

Computed at

2023-03-19 03:58:27.743312

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: agm005488680).

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 agm005488680
data_agm005488680
_cell_length_a     8.36549
_cell_length_b     8.36549
_cell_length_c     3.72761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.76234
_cell_volume       203.40804
_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 0.71825 0.28175 0.25000 1.00000
  Cd2 Cd 0.28175 0.71825 0.75000 1.00000
  Se1 Se 0.11907 0.88093 0.25000 1.00000
  Se2 Se 0.88093 0.11907 0.75000 1.00000
  Se3 Se 0.14437 0.38715 0.25000 1.00000
  Se4 Se 0.85563 0.61285 0.75000 1.00000
  Se5 Se 0.38715 0.14437 0.75000 1.00000
  Se6 Se 0.61285 0.85563 0.25000 1.00000
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