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Cd2B(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm024706386 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd2B(Pd2Pt)2
Alex-ID
agm024706386
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.00
ų
Cell a
5.7987
Å
Cell b
5.7987
Å
Cell c
5.7987
Å
α angle
118.94
°
β angle
118.94
°
γ angle
91.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2B(Pd2Pt)2
Cd
2.00 · 22.2%
B
1.00 · 11.1%
Pd
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-44.9453
eV
Raw total energy
-44.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

Cd2B(Pd2Pt)2

Computed at

2025-01-30 18:48:50

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: agm024706386).

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 agm024706386
data_agm024706386
_cell_length_a     5.79873
_cell_length_b     5.79873
_cell_length_c     5.79873
_cell_angle_alpha  118.94203
_cell_angle_beta   118.94203
_cell_angle_gamma  91.84244
_cell_volume       140.00097
_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 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.74446 0.25554 0.00000 1.00000
  Pd2 Pd 0.74446 0.74446 0.48891 1.00000
  Pd3 Pd 0.25554 0.74446 0.00000 1.00000
  Pd4 Pd 0.25554 0.25554 0.51109 1.00000
  Pt1 Pt 0.74361 0.74361 0.00000 1.00000
  Pt2 Pt 0.25639 0.25639 0.00000 1.00000
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