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Cd2CoSe

Alexandria ALEX

Alex-ID: agm002818924 · Space group: I-42d (#122)

Basic Information

Formula
Cd2CoSe
Alex-ID
agm002818924
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
163.55
ų
Cell a
7.7216
Å
Cell b
7.7216
Å
Cell c
6.1103
Å
α angle
50.81
°
β angle
50.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CoSe
Co
2.00 · 25.0%
Se
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7035
eV/atom
Formation energy
0.3928
eV/atom
Corrected total energy
-21.7809
eV
Raw total energy
-21.7809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.7990
Total magnetisation
2.6568
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd Co CdSe

Computed at

2016-11-02 17:14:09

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: agm002818924).

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 agm002818924
data_agm002818924
_cell_length_a     7.72159
_cell_length_b     7.72159
_cell_length_c     6.11030
_cell_angle_alpha  50.81320
_cell_angle_beta   50.81320
_cell_angle_gamma  90.00000
_cell_volume       163.54800
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.61104 0.12500 0.25000 1.00000
  Cd2 Cd 0.13896 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.38896 0.75000 1.00000
  Cd4 Cd 0.87500 0.86104 0.75000 1.00000
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