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CaPdRh

Alexandria ALEX

Alex-ID: agm005691786 · Space group: Imma (#74)

Basic Information

Formula
CaPdRh
Alex-ID
agm005691786
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
111.73
ų
Cell a
5.3527
Å
Cell b
5.4084
Å
Cell c
5.4084
Å
α angle
60.53
°
β angle
60.34
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPdRh
Ca
2.00 · 33.3%
Pd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.5422
eV/atom
Corrected total energy
-32.3460
eV
Raw total energy
-32.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
3.7759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CaPd2 CaRh2

Computed at

2023-06-17 02:07:12.733487

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: agm005691786).

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 agm005691786
data_agm005691786
_cell_length_a     5.35267
_cell_length_b     5.40845
_cell_length_c     5.40845
_cell_angle_alpha  60.53290
_cell_angle_beta   60.34058
_cell_angle_gamma  60.34058
_cell_volume       111.72597
_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
  Ca1 Ca 0.87781 0.37219 0.37219 1.00000
  Ca2 Ca 0.12219 0.62781 0.62781 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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