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Cd3Se2O

Alexandria ALEX

Alex-ID: agm071009564 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cd3Se2O
Alex-ID
agm071009564
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
942.05
ų
Cell a
9.8030
Å
Cell b
9.8030
Å
Cell c
9.8030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Se2O
Cd
12.00 · 50.0%
Se
8.00 · 33.3%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.6159
eV/atom
Corrected total energy
-73.6217
eV
Raw total energy
-70.8125
eV

Electronic Structure

Indirect band gap
1.3049
eV
Direct band gap
1.4630
eV
DOS at Fermi level
-0.0115
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

CdSe CdO

Computed at

2024-08-07 05:35:22.593944

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: agm071009564).

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 agm071009564
data_agm071009564
_cell_length_a     9.80299
_cell_length_b     9.80299
_cell_length_c     9.80299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       942.05397
_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 0.62500 0.22206 0.02794 1.00000
  Cd2 Cd 0.87500 0.77794 0.52794 1.00000
  Cd3 Cd 0.37500 0.72206 0.47206 1.00000
  Cd4 Cd 0.12500 0.27794 0.97206 1.00000
  Cd5 Cd 0.02794 0.62500 0.22206 1.00000
  Cd6 Cd 0.52794 0.87500 0.77794 1.00000
  Cd7 Cd 0.47206 0.37500 0.72206 1.00000
  Cd8 Cd 0.97206 0.12500 0.27794 1.00000
  Cd9 Cd 0.22206 0.02794 0.62500 1.00000
  Cd10 Cd 0.77794 0.52794 0.87500 1.00000
  Cd11 Cd 0.72206 0.47206 0.37500 1.00000
  Cd12 Cd 0.27794 0.97206 0.12500 1.00000
  Se1 Se 0.77488 0.77488 0.77488 1.00000
  Se2 Se 0.72512 0.22512 0.27488 1.00000
  Se3 Se 0.22512 0.27488 0.72512 1.00000
  Se4 Se 0.27488 0.72512 0.22512 1.00000
  Se5 Se 0.02488 0.52488 0.97512 1.00000
  Se6 Se 0.47512 0.47512 0.47512 1.00000
  Se7 Se 0.52488 0.97512 0.02488 1.00000
  Se8 Se 0.97512 0.02488 0.52488 1.00000
  O1 O 0.12500 0.12500 0.12500 1.00000
  O2 O 0.37500 0.87500 0.62500 1.00000
  O3 O 0.87500 0.62500 0.37500 1.00000
  O4 O 0.62500 0.37500 0.87500 1.00000
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