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Hf2B(RuRh2)2

Alexandria ALEX

Alex-ID: agm024653288 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2B(RuRh2)2
Alex-ID
agm024653288
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.33
ų
Cell a
5.7032
Å
Cell b
5.7032
Å
Cell c
5.7032
Å
α angle
120.42
°
β angle
120.42
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2B(RuRh2)2
Hf
2.00 · 22.2%
B
1.00 · 11.1%
Ru
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.7287
eV/atom
Corrected total energy
-81.1002
eV
Raw total energy
-81.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

HfBRu3 Hf2BRh6 HfRu Ru

Computed at

2024-11-09 12:06:43.549663

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: agm024653288).

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 agm024653288
data_agm024653288
_cell_length_a     5.70316
_cell_length_b     5.70316
_cell_length_c     5.70316
_cell_angle_alpha  120.41868
_cell_angle_beta   120.41868
_cell_angle_gamma  89.27634
_cell_volume       130.32749
_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 0.25000 0.75000 0.50000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.74370 0.74370 0.00000 1.00000
  Ru2 Ru 0.25630 0.25630 0.00000 1.00000
  Rh1 Rh 0.25828 0.25828 0.51656 1.00000
  Rh2 Rh 0.74172 0.25828 0.00000 1.00000
  Rh3 Rh 0.74172 0.74172 0.48344 1.00000
  Rh4 Rh 0.25828 0.74172 0.00000 1.00000
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