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Hf2B(IrRu2)2

Alexandria ALEX

Alex-ID: agm039728009 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2B(IrRu2)2
Alex-ID
agm039728009
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.33
ų
Cell a
5.7031
Å
Cell b
5.7031
Å
Cell c
5.7031
Å
α angle
119.92
°
β angle
119.92
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2B(IrRu2)2
Hf
2.00 · 22.2%
B
1.00 · 11.1%
Ir
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.5990
eV/atom
Corrected total energy
-86.8007
eV
Raw total energy
-86.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0506
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

HfBRu3 Hf2B(Ir2Ru)2 Ru HfRu

Computed at

2024-10-26 10:13:40.459599

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: agm039728009).

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 agm039728009
data_agm039728009
_cell_length_a     5.70312
_cell_length_b     5.70312
_cell_length_c     5.70312
_cell_angle_alpha  119.91616
_cell_angle_beta   119.91616
_cell_angle_gamma  90.14528
_cell_volume       131.33192
_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 0.75000 0.25000 0.50000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74121 0.74121 0.00000 1.00000
  Ir2 Ir 0.25879 0.25879 0.00000 1.00000
  Ru1 Ru 0.74057 0.25943 0.00000 1.00000
  Ru2 Ru 0.74057 0.74057 0.48114 1.00000
  Ru3 Ru 0.25943 0.74057 0.00000 1.00000
  Ru4 Ru 0.25943 0.25943 0.51886 1.00000
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