Navigation

HEAS Data Platform · Materials Science Database

HfU(GaRu2)2

Alexandria ALEX

Alex-ID: agm045346464 · Space group: R-3m (#166)

Basic Information

Formula
HfU(GaRu2)2
Alex-ID
agm045346464
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.72
ų
Cell a
7.7707
Å
Cell b
7.7707
Å
Cell c
7.7707
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfU(GaRu2)2
Hf
1.00 · 12.5%
U
1.00 · 12.5%
Ga
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5485
eV/atom
Corrected total energy
-68.7919
eV
Raw total energy
-68.7919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
3.4791
Total magnetisation
0.3930
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

HfU(GaRu2)2

Computed at

2024-09-13 15:14:46.110675

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: agm045346464).

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 agm045346464
data_agm045346464
_cell_length_a     7.77065
_cell_length_b     7.77065
_cell_length_c     7.77065
_cell_angle_alpha  33.70431
_cell_angle_beta   33.70431
_cell_angle_gamma  33.70431
_cell_volume       128.72434
_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 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75417 0.75417 0.75417 1.00000
  Ga2 Ga 0.24583 0.24583 0.24583 1.00000
  Ru1 Ru 0.37575 0.37575 0.37575 1.00000
  Ru2 Ru 0.87669 0.87669 0.87669 1.00000
  Ru3 Ru 0.12331 0.12331 0.12331 1.00000
  Ru4 Ru 0.62425 0.62425 0.62425 1.00000
Get direct link