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Hf2B(IrRh2)2

Alexandria ALEX

Alex-ID: agm024682195 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2B(IrRh2)2
Alex-ID
agm024682195
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.32
ų
Cell a
5.7074
Å
Cell b
5.7074
Å
Cell c
5.7074
Å
α angle
120.07
°
β angle
120.07
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2B(IrRh2)2
Hf
2.00 · 22.2%
B
1.00 · 11.1%
Ir
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8766
eV/atom
Corrected total energy
-81.6014
eV
Raw total energy
-81.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

Hf2B(IrRh2)2

Computed at

2024-10-03 00:46:45.903452

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: agm024682195).

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 agm024682195
data_agm024682195
_cell_length_a     5.70740
_cell_length_b     5.70740
_cell_length_c     5.70740
_cell_angle_alpha  120.07372
_cell_angle_beta   120.07372
_cell_angle_gamma  89.87236
_cell_volume       131.31540
_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
  Ir1 Ir 0.74326 0.74326 0.00000 1.00000
  Ir2 Ir 0.25674 0.25674 0.00000 1.00000
  Rh1 Rh 0.74225 0.74225 0.48451 1.00000
  Rh2 Rh 0.25775 0.74225 0.00000 1.00000
  Rh3 Rh 0.25775 0.25775 0.51549 1.00000
  Rh4 Rh 0.74225 0.25775 0.00000 1.00000
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