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HfCuRh

Alexandria ALEX

Alex-ID: agm003608903 · Space group: Immm (#71)

Basic Information

Formula
HfCuRh
Alex-ID
agm003608903
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
98.47
ų
Cell a
3.4278
Å
Cell b
5.2605
Å
Cell c
6.2990
Å
α angle
114.68
°
β angle
105.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCuRh
Hf
2.00 · 33.3%
Cu
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.4388
eV/atom
Corrected total energy
-45.5626
eV
Raw total energy
-45.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
2.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2010_spg71

Decomposition

Cu HfRh

Computed at

2022-03-06 17:07:17.572476

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: agm003608903).

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 agm003608903
data_agm003608903
_cell_length_a     3.42784
_cell_length_b     5.26050
_cell_length_c     6.29898
_cell_angle_alpha  114.68112
_cell_angle_beta   105.78896
_cell_angle_gamma  90.00000
_cell_volume       98.47177
_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 0.81355 0.81355 0.62710 1.00000
  Hf2 Hf 0.18645 0.18645 0.37290 1.00000
  Cu1 Cu 0.50000 0.76621 0.00000 1.00000
  Cu2 Cu 0.50000 0.23379 1.00000 1.00000
  Rh1 Rh 0.12897 0.62897 0.25794 1.00000
  Rh2 Rh 0.87103 0.37103 0.74206 1.00000
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