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Ga2PdRh

Alexandria ALEX

Alex-ID: agm005644115 · Space group: C2/m (#12)

Basic Information

Formula
Ga2PdRh
Alex-ID
agm005644115
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.81
ų
Cell a
3.1606
Å
Cell b
4.2420
Å
Cell c
8.9503
Å
α angle
98.62
°
β angle
99.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2PdRh
Ga
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.6324
eV/atom
Corrected total energy
-42.2647
eV
Raw total energy
-42.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
2.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_528_spg139

Decomposition

GaPd GaRh

Computed at

2023-07-14 16:32:15.192622

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: agm005644115).

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 agm005644115
data_agm005644115
_cell_length_a     3.16057
_cell_length_b     4.24196
_cell_length_c     8.95032
_cell_angle_alpha  98.61892
_cell_angle_beta   99.96977
_cell_angle_gamma  90.00295
_cell_volume       116.80875
_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
  Ga1 Ga 0.81625 0.65002 0.63350 1.00000
  Ga2 Ga 0.18373 0.34996 0.36647 1.00000
  Ga3 Ga 0.05962 0.78567 0.11984 1.00000
  Ga4 Ga 0.94039 0.21431 0.88018 1.00000
  Pd1 Pd 0.31634 0.15391 0.63456 1.00000
  Pd2 Pd 0.68364 0.84608 0.36542 1.00000
  Rh1 Rh 0.56206 0.28651 0.12260 1.00000
  Rh2 Rh 0.43795 0.71348 0.87742 1.00000
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