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Hf2Rh17

Alexandria ALEX

Alex-ID: agm008767482 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Rh17
Alex-ID
agm008767482
Elements
2
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.75
ų
Cell a
6.7788
Å
Cell b
6.7788
Å
Cell c
6.7302
Å
α angle
83.97
°
β angle
83.97
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Rh17
Hf
2.00 · 10.5%
Rh
17.00 · 89.5%

Energy & Stability

Energy above hull
0.3133
eV/atom
Formation energy
-0.0103
eV/atom
Corrected total energy
-145.0778
eV
Raw total energy
-145.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B17_28_spg12

Decomposition

HfRh7 Rh

Computed at

2024-06-01 12:33:03.796208

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: agm008767482).

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 agm008767482
data_agm008767482
_cell_length_a     6.77880
_cell_length_b     6.77880
_cell_length_c     6.73021
_cell_angle_alpha  83.96886
_cell_angle_beta   83.96886
_cell_angle_gamma  75.49389
_cell_volume       296.75360
_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 0.16698 0.16698 0.70408 1.00000
  Hf2 Hf 0.83302 0.83302 0.29592 1.00000
  Rh1 Rh 0.36841 0.36841 0.88638 1.00000
  Rh2 Rh 0.63159 0.63159 0.11362 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.17843 0.82157 0.50000 1.00000
  Rh7 Rh 0.00461 0.34610 0.14622 1.00000
  Rh8 Rh 0.65390 0.99539 0.85378 1.00000
  Rh9 Rh 0.99539 0.65390 0.85378 1.00000
  Rh10 Rh 0.34610 0.00461 0.14622 1.00000
  Rh11 Rh 0.82157 0.17843 0.50000 1.00000
  Rh12 Rh 0.60734 0.60734 0.53892 1.00000
  Rh13 Rh 0.22201 0.62720 0.16812 1.00000
  Rh14 Rh 0.62720 0.22201 0.16812 1.00000
  Rh15 Rh 0.39266 0.39266 0.46108 1.00000
  Rh16 Rh 0.77799 0.37280 0.83188 1.00000
  Rh17 Rh 0.37280 0.77799 0.83188 1.00000
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