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CrPdPtRh

Alexandria ALEX

Alex-ID: agm005196530 · Space group: P4mm (#99)

Basic Information

Formula
CrPdPtRh
Alex-ID
agm005196530
Elements
4
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
56.73
ų
Cell a
2.7120
Å
Cell b
2.7120
Å
Cell c
7.7124
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPdPtRh
Cr
1.00 · 25.0%
Pd
1.00 · 25.0%
Pt
1.00 · 25.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.1410
eV/atom
Corrected total energy
-28.8197
eV
Raw total energy
-28.8197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1540_spg25

Decomposition

CrPd10 CrPtRh2 Cr2PtRh5 Cr3PdPt4

Computed at

2022-08-07 13:08:54.656410

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: agm005196530).

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 agm005196530
data_agm005196530
_cell_length_a     2.71205
_cell_length_b     2.71205
_cell_length_c     7.71235
_cell_angle_alpha  89.99176
_cell_angle_beta   90.00824
_cell_angle_gamma  89.99986
_cell_volume       56.72591
_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 0.14611 0.85389 0.23130 1.00000
  Pd1 Pd 0.14643 0.85357 0.71781 1.00000
  Pt1 Pt 0.64605 0.35395 0.99324 1.00000
  Rh1 Rh 0.64634 0.35366 0.44642 1.00000
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