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Cd3AsPd3

Alexandria ALEX

Alex-ID: agm003544490 · Space group: C2/m (#12)

Basic Information

Formula
Cd3AsPd3
Alex-ID
agm003544490
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.88
ų
Cell a
5.8499
Å
Cell b
5.8499
Å
Cell c
7.7916
Å
α angle
90.18
°
β angle
90.18
°
γ angle
96.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AsPd3
Cd
6.00 · 42.9%
As
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-49.6547
eV
Raw total energy
-49.6547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
4.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_315_spg12

Decomposition

As2Pd Cd3As2 CdPd

Computed at

2022-03-23 08:38:30.508505

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: agm003544490).

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 agm003544490
data_agm003544490
_cell_length_a     5.84987
_cell_length_b     5.84987
_cell_length_c     7.79159
_cell_angle_alpha  90.17968
_cell_angle_beta   90.17968
_cell_angle_gamma  96.56784
_cell_volume       264.88280
_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 0.64684 0.64684 0.37635 1.00000
  Cd2 Cd 0.16761 0.83239 0.50000 1.00000
  Cd3 Cd 0.83239 0.16761 0.50000 1.00000
  Cd4 Cd 0.26939 0.73061 0.00000 1.00000
  Cd5 Cd 0.73061 0.26939 0.00000 1.00000
  Cd6 Cd 0.35316 0.35316 0.62365 1.00000
  As1 As 0.73930 0.73930 0.95206 1.00000
  As2 As 0.26070 0.26070 0.04794 1.00000
  Pd1 Pd 0.95932 0.95932 0.18977 1.00000
  Pd2 Pd 0.89199 0.54054 0.70562 1.00000
  Pd3 Pd 0.54054 0.89199 0.70562 1.00000
  Pd4 Pd 0.10801 0.45946 0.29438 1.00000
  Pd5 Pd 0.45946 0.10801 0.29438 1.00000
  Pd6 Pd 0.04068 0.04068 0.81023 1.00000
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