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Cr(PdPt3)2

Alexandria ALEX

Alex-ID: agm012585698 · Space group: Fmmm (#69)

Basic Information

Formula
Cr(PdPt3)2
Alex-ID
agm012585698
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
137.41
ų
Cell a
8.3692
Å
Cell b
6.2299
Å
Cell c
6.2393
Å
α angle
84.32
°
β angle
47.79
°
γ angle
47.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(PdPt3)2
Cr
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-57.4496
eV
Raw total energy
-57.4496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.1943
Total magnetisation
2.1220
μB

Additional Information

Prototype ID

AB2C6_783_spg12

Decomposition

Pd2Pt3 CrPt3

Computed at

2024-11-07 05:59:38.469272

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: agm012585698).

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 agm012585698
data_agm012585698
_cell_length_a     8.36919
_cell_length_b     6.22989
_cell_length_c     6.23929
_cell_angle_alpha  84.31796
_cell_angle_beta   47.79331
_cell_angle_gamma  47.88873
_cell_volume       137.40683
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.66483 0.66483 0.33517 1.00000
  Pd2 Pd 0.33517 0.33517 0.66483 1.00000
  Pt1 Pt 0.32918 0.99910 0.00090 1.00000
  Pt2 Pt 0.00090 0.67082 0.32918 1.00000
  Pt3 Pt 0.99910 0.32918 0.67082 1.00000
  Pt4 Pt 0.33878 0.66122 0.33878 1.00000
  Pt5 Pt 0.66122 0.33878 0.66122 1.00000
  Pt6 Pt 0.67082 0.00090 0.99910 1.00000
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