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HfGa2PdRu2

Alexandria ALEX

Alex-ID: agm048415045 · Space group: P-3m1 (#164)

Basic Information

Formula
HfGa2PdRu2
Alex-ID
agm048415045
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.27
ų
Cell a
4.4123
Å
Cell b
4.4123
Å
Cell c
5.4131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa2PdRu2
Hf
1.00 · 16.7%
Ga
2.00 · 33.3%
Pd
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.6119
eV/atom
Corrected total energy
-43.4281
eV
Raw total energy
-43.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2141
eV
DOS at Fermi level
1.3820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Hf2GaRu3 HfGa2Ru3 GaPd

Computed at

2025-04-16 14:25:26

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: agm048415045).

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 agm048415045
data_agm048415045
_cell_length_a     4.41232
_cell_length_b     4.41232
_cell_length_c     5.41314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.26715
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.81540 1.00000
  Ga2 Ga 0.33333 0.66667 0.18460 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.31611 1.00000
  Ru2 Ru 0.33333 0.66667 0.68389 1.00000
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