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CrPd

Alexandria ALEX

Alex-ID: agm004446292 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CrPd
Alex-ID
agm004446292
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
129.39
ų
Cell a
5.0517
Å
Cell b
5.0517
Å
Cell c
5.0702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPd
Cr
4.00 · 50.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7592
eV/atom
Formation energy
0.7016
eV/atom
Corrected total energy
-53.6523
eV
Raw total energy
-53.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3554
Total magnetisation
2.1693
μB

Additional Information

Prototype ID

AB_2133_spg14

Decomposition

Cr3Pd5 Cr

Computed at

2022-05-30 01:32:25.100756

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: agm004446292).

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 agm004446292
data_agm004446292
_cell_length_a     5.05170
_cell_length_b     5.05170
_cell_length_c     5.07015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.38876
_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 0.86479 0.13521 0.00000 1.00000
  Cr2 Cr 0.36479 0.36479 0.50000 1.00000
  Cr3 Cr 0.63521 0.63521 0.50000 1.00000
  Cr4 Cr 0.13521 0.86479 0.00000 1.00000
  Pd1 Pd 0.67897 0.67897 0.00000 1.00000
  Pd2 Pd 0.17897 0.82103 0.50000 1.00000
  Pd3 Pd 0.82103 0.17897 0.50000 1.00000
  Pd4 Pd 0.32103 0.32103 0.00000 1.00000
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