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Cd4PtRh2

Alexandria ALEX

Alex-ID: agm005997780 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4PtRh2
Alex-ID
agm005997780
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.63
ų
Cell a
5.5799
Å
Cell b
5.5799
Å
Cell c
5.5799
Å
α angle
107.56
°
β angle
110.44
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4PtRh2
Cd
4.00 · 57.1%
Pt
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.1812
eV/atom
Corrected total energy
-25.7538
eV
Raw total energy
-25.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2123
eV
DOS at Fermi level
1.4319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Cd4PtRh Rh

Computed at

2023-10-14 16:55:42

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: agm005997780).

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 agm005997780
data_agm005997780
_cell_length_a     5.57991
_cell_length_b     5.57991
_cell_length_c     5.57991
_cell_angle_alpha  107.55987
_cell_angle_beta   110.43527
_cell_angle_gamma  110.43527
_cell_volume       133.62848
_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 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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