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Hf3ZrRh4

Alexandria ALEX

Alex-ID: agm005969965 · Space group: R-3m (#166)

Basic Information

Formula
Hf3ZrRh4
Alex-ID
agm005969965
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.09
ų
Cell a
4.5889
Å
Cell b
4.5889
Å
Cell c
8.1776
Å
α angle
73.71
°
β angle
73.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrRh4
Rh
4.00 · 50.0%
Hf
3.00 · 37.5%
Zr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.8444
eV/atom
Corrected total energy
-74.5692
eV
Raw total energy
-74.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
6.7181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

HfZr2Rh3 HfRh

Computed at

2023-10-09 10:55:47.812770

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: agm005969965).

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 agm005969965
data_agm005969965
_cell_length_a     4.58891
_cell_length_b     4.58891
_cell_length_c     8.17764
_cell_angle_alpha  73.70538
_cell_angle_beta   73.70538
_cell_angle_gamma  60.00001
_cell_volume       141.09056
_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 0.87142 0.87142 0.38574 1.00000
  Rh2 Rh 0.38408 0.38408 0.84775 1.00000
  Rh3 Rh 0.12858 0.12858 0.61426 1.00000
  Rh4 Rh 0.61592 0.61592 0.15225 1.00000
  Hf1 Hf 0.25179 0.25179 0.24463 1.00000
  Hf2 Hf 0.74821 0.74821 0.75537 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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