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Cr4Pd3Rh4

Alexandria ALEX

Alex-ID: agm009837166 · Space group: C2/m (#12)

Basic Information

Formula
Cr4Pd3Rh4
Alex-ID
agm009837166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.12
ų
Cell a
8.9609
Å
Cell b
8.9609
Å
Cell c
6.6060
Å
α angle
71.51
°
β angle
71.51
°
γ angle
17.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Pd3Rh4
Cr
4.00 · 36.4%
Pd
3.00 · 27.3%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-83.2571
eV
Raw total energy
-83.2571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
12.4435
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Cr3Pd5 Cr CrRh2

Computed at

2024-03-11 20:01:08.919307

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: agm009837166).

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 agm009837166
data_agm009837166
_cell_length_a     8.96091
_cell_length_b     8.96091
_cell_length_c     6.60601
_cell_angle_alpha  71.51316
_cell_angle_beta   71.51316
_cell_angle_gamma  17.50468
_cell_volume       151.11647
_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 0.70288 0.70288 0.97911 1.00000
  Cr2 Cr 0.54678 0.54678 0.58473 1.00000
  Cr3 Cr 0.29712 0.29712 0.02089 1.00000
  Cr4 Cr 0.45322 0.45322 0.41527 1.00000
  Pd1 Pd 0.70447 0.70447 0.36955 1.00000
  Pd2 Pd 0.29553 0.29553 0.63045 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.91731 0.91731 0.75423 1.00000
  Rh2 Rh 0.08269 0.08269 0.24577 1.00000
  Rh3 Rh 0.86823 0.86823 0.24581 1.00000
  Rh4 Rh 0.13177 0.13177 0.75419 1.00000
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