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HfZrRh6

Alexandria ALEX

Alex-ID: agm005803983 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfZrRh6
Alex-ID
agm005803983
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.89
ų
Cell a
6.6027
Å
Cell b
6.6027
Å
Cell c
9.2421
Å
α angle
111.90
°
β angle
133.22
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrRh6
Hf
2.00 · 12.5%
Zr
2.00 · 12.5%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
-0.4947
eV/atom
Corrected total energy
-133.1363
eV
Raw total energy
-133.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
16.3810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_872_spg12

Decomposition

Hf4ZrRh15 HfZr4Rh15

Computed at

2023-07-25 10:53:07.983851

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: agm005803983).

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 agm005803983
data_agm005803983
_cell_length_a     6.60273
_cell_length_b     6.60273
_cell_length_c     9.24212
_cell_angle_alpha  111.89713
_cell_angle_beta   133.21996
_cell_angle_gamma  61.27754
_cell_volume       256.88553
_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
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16176 0.79473 0.95649 1.00000
  Rh2 Rh 0.83824 0.20527 0.04351 1.00000
  Rh3 Rh 0.84018 0.70536 0.54554 1.00000
  Rh4 Rh 0.15982 0.29464 0.45446 1.00000
  Rh5 Rh 0.79297 0.15062 0.71237 1.00000
  Rh6 Rh 0.20703 0.84938 0.28763 1.00000
  Rh7 Rh 0.56175 0.91940 0.71237 1.00000
  Rh8 Rh 0.43825 0.08060 0.28763 1.00000
  Rh9 Rh 0.79415 0.65219 0.21586 1.00000
  Rh10 Rh 0.20585 0.34781 0.78414 1.00000
  Rh11 Rh 0.43633 0.57829 0.78414 1.00000
  Rh12 Rh 0.56367 0.42171 0.21586 1.00000
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