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Cr2Pd3Pt4

Alexandria ALEX

Alex-ID: agm005653752 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Pd3Pt4
Alex-ID
agm005653752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.28
ų
Cell a
3.9385
Å
Cell b
4.7868
Å
Cell c
8.3084
Å
α angle
72.96
°
β angle
76.29
°
γ angle
65.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Pd3Pt4
Cr
2.00 · 22.2%
Pd
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-60.4626
eV
Raw total energy
-60.4626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.8500
Total magnetisation
5.3927
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Cr3PdPt4 Pd CrPt3

Computed at

2023-06-26 22:04:53.004631

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: agm005653752).

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 agm005653752
data_agm005653752
_cell_length_a     3.93854
_cell_length_b     4.78683
_cell_length_c     8.30844
_cell_angle_alpha  72.95617
_cell_angle_beta   76.28924
_cell_angle_gamma  65.70760
_cell_volume       135.27667
_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 0.33396 0.11282 0.21925 1.00000
  Cr2 Cr 0.66604 0.88718 0.78075 1.00000
  Pd1 Pd 0.33309 0.78190 0.55192 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66691 0.21810 0.44808 1.00000
  Pt1 Pt 0.66697 0.55588 0.11019 1.00000
  Pt2 Pt 0.99788 0.33421 0.67003 1.00000
  Pt3 Pt 0.00212 0.66579 0.32997 1.00000
  Pt4 Pt 0.33303 0.44412 0.88981 1.00000
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