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CdPd2Se

Alexandria ALEX

Alex-ID: agm002889516 · Space group: I-42d (#122)

Basic Information

Formula
CdPd2Se
Alex-ID
agm002889516
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.02
ų
Cell a
4.3006
Å
Cell b
4.3006
Å
Cell c
9.1199
Å
α angle
76.36
°
β angle
76.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd2Se
Se
2.00 · 25.0%
Pd
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2610
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-30.5833
eV
Raw total energy
-30.5833
eV

Electronic Structure

Indirect band gap
0.0949
eV
Direct band gap
0.2459
eV
DOS at Fermi level
0.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CdPd5Se CdSe

Computed at

2016-12-27 07:12:14

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: agm002889516).

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 agm002889516
data_agm002889516
_cell_length_a     4.30058
_cell_length_b     4.30058
_cell_length_c     9.11989
_cell_angle_alpha  76.36239
_cell_angle_beta   76.36239
_cell_angle_gamma  90.00000
_cell_volume       159.01906
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.57967 0.12500 0.25000 1.00000
  Pd2 Pd 0.17033 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.42033 0.75000 1.00000
  Pd4 Pd 0.87500 0.82967 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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