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Cr(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005650194 · Space group: P-1 (#2)

Basic Information

Formula
Cr(Pd3Pt)2
Alex-ID
agm005650194
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.75
ų
Cell a
4.8032
Å
Cell b
6.1961
Å
Cell c
6.8218
Å
α angle
68.90
°
β angle
62.26
°
γ angle
49.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Pd3Pt)2
Cr
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-53.6170
eV
Raw total energy
-53.6170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
15.5902
Total magnetisation
2.0161
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

Cr3PdPt4 Pd CrPt3

Computed at

2023-07-06 22:18:22.667244

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: agm005650194).

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 agm005650194
data_agm005650194
_cell_length_a     4.80322
_cell_length_b     6.19611
_cell_length_c     6.82183
_cell_angle_alpha  68.89767
_cell_angle_beta   62.25569
_cell_angle_gamma  49.82252
_cell_volume       136.75244
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.89077 0.27766 0.94254 1.00000
  Pd2 Pd 0.67360 0.82953 0.82792 1.00000
  Pd3 Pd 0.32640 0.17047 0.17208 1.00000
  Pd4 Pd 0.55274 0.61019 0.27991 1.00000
  Pd5 Pd 0.44726 0.38981 0.72009 1.00000
  Pd6 Pd 0.10923 0.72234 0.05746 1.00000
  Pt1 Pt 0.77172 0.05439 0.39245 1.00000
  Pt2 Pt 0.22828 0.94561 0.60755 1.00000
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