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Hf2Al3Rh2

Alexandria ALEX

Alex-ID: agm008910596 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Al3Rh2
Alex-ID
agm008910596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.61
ų
Cell a
5.1585
Å
Cell b
5.1585
Å
Cell c
6.4770
Å
α angle
70.13
°
β angle
109.87
°
γ angle
132.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Al3Rh2
Hf
2.00 · 28.6%
Al
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.7847
eV/atom
Corrected total energy
-51.3393
eV
Raw total energy
-51.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

Hf2Al3Rh HfAlRh Hf6Al16Rh7

Computed at

2025-06-08 13:33:24

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: agm008910596).

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 agm008910596
data_agm008910596
_cell_length_a     5.15845
_cell_length_b     5.15845
_cell_length_c     6.47698
_cell_angle_alpha  70.12550
_cell_angle_beta   109.87450
_cell_angle_gamma  132.15021
_cell_volume       118.61232
_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 0.85232 0.14768 0.22113 1.00000
  Hf2 Hf 0.14768 0.85232 0.77887 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.62218 0.37782 0.44400 1.00000
  Al3 Al 0.37782 0.62218 0.55600 1.00000
  Rh1 Rh 0.85737 0.14263 0.79696 1.00000
  Rh2 Rh 0.14263 0.85737 0.20304 1.00000
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