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Hf6Cu2Rh

Alexandria ALEX

Alex-ID: agm079117653 · Space group: Fmmm (#69)

Basic Information

Formula
Hf6Cu2Rh
Alex-ID
agm079117653
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
169.42
ų
Cell a
8.7542
Å
Cell b
7.1844
Å
Cell c
5.9381
Å
α angle
83.11
°
β angle
54.56
°
γ angle
42.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Cu2Rh
Hf
6.00 · 66.7%
Cu
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-78.1964
eV
Raw total energy
-78.1963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Hf6Cu2Rh

Computed at

2025-01-09 05:12:55

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: agm079117653).

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 agm079117653
data_agm079117653
_cell_length_a     8.75419
_cell_length_b     7.18442
_cell_length_c     5.93805
_cell_angle_alpha  83.10674
_cell_angle_beta   54.56272
_cell_angle_gamma  42.33054
_cell_volume       169.41579
_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 0.98966 0.67677 0.32323 1.00000
  Hf2 Hf 0.01034 0.32323 0.67677 1.00000
  Hf3 Hf 0.32323 0.01034 0.98966 1.00000
  Hf4 Hf 0.67677 0.98966 0.01034 1.00000
  Hf5 Hf 0.34405 0.65595 0.34405 1.00000
  Hf6 Hf 0.65595 0.34405 0.65595 1.00000
  Cu1 Cu 0.33401 0.33401 0.66599 1.00000
  Cu2 Cu 0.66599 0.66599 0.33401 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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