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HfHRh3

Alexandria ALEX

Alex-ID: agm003077751 · Space group: C2/m (#12)

Basic Information

Formula
HfHRh3
Alex-ID
agm003077751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.34
ų
Cell a
17.1148
Å
Cell b
7.5183
Å
Cell c
7.5183
Å
α angle
149.86
°
β angle
157.31
°
γ angle
22.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHRh3
Rh
6.00 · 60.0%
Hf
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4438
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-73.1757
eV
Raw total energy
-73.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
10.6615
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_2327_spg12

Decomposition

HfHRh3

Computed at

2023-03-25 23:54:42.701395

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: agm003077751).

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 agm003077751
data_agm003077751
_cell_length_a     17.11482
_cell_length_b     7.51830
_cell_length_c     7.51830
_cell_angle_alpha  149.86365
_cell_angle_beta   157.31043
_cell_angle_gamma  22.68957
_cell_volume       143.34033
_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
  Rh1 Rh 0.27135 0.70485 0.29515 1.00000
  Rh2 Rh 0.72865 0.29515 0.70485 1.00000
  Rh3 Rh 0.00287 0.40341 0.59659 1.00000
  Rh4 Rh 0.99713 0.59659 0.40341 1.00000
  Rh5 Rh 0.68825 0.52728 0.47272 1.00000
  Rh6 Rh 0.31175 0.47272 0.52728 1.00000
  Hf1 Hf 0.76793 0.06726 0.93274 1.00000
  Hf2 Hf 0.23207 0.93274 0.06726 1.00000
  H1 H 0.66914 0.01690 0.98310 1.00000
  H2 H 0.33086 0.98310 0.01690 1.00000
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