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Hf2FeB2Ir2Ru3

Alexandria ALEX

Alex-ID: agm010835306 · Space group: Pbam (#55)

Basic Information

Formula
Hf2FeB2Ir2Ru3
Alex-ID
agm010835306
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
269.11
ų
Cell a
3.0746
Å
Cell b
9.3907
Å
Cell c
9.3205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2FeB2Ir2Ru3
Hf
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ir
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.6439
eV/atom
Corrected total energy
-187.4268
eV
Raw total energy
-187.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.5121
Total magnetisation
7.8505
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Hf2FeB2Ru5 Hf2B(Ir2Ru)2 HfB2 Fe2B

Computed at

2024-08-25 00:08:12.612109

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: agm010835306).

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 agm010835306
data_agm010835306
_cell_length_a     3.07460
_cell_length_b     9.39067
_cell_length_c     9.32051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.10707
_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 0.00000 0.32414 0.32493 1.00000
  Hf2 Hf 0.00000 0.67586 0.67507 1.00000
  Hf3 Hf 0.00000 0.82414 0.17507 1.00000
  Hf4 Hf 0.00000 0.17586 0.82493 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.87280 0.87930 1.00000
  B2 B 0.00000 0.12720 0.12070 1.00000
  B3 B 0.00000 0.37280 0.62070 1.00000
  B4 B 0.00000 0.62720 0.37930 1.00000
  Ir1 Ir 0.50000 0.42931 0.78484 1.00000
  Ir2 Ir 0.50000 0.57069 0.21516 1.00000
  Ir3 Ir 0.50000 0.92931 0.71516 1.00000
  Ir4 Ir 0.50000 0.07069 0.28484 1.00000
  Ru1 Ru 0.50000 0.71404 0.92958 1.00000
  Ru2 Ru 0.50000 0.28596 0.07042 1.00000
  Ru3 Ru 0.50000 0.78596 0.42958 1.00000
  Ru4 Ru 0.50000 0.21404 0.57042 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
  Ru6 Ru 0.50000 0.00000 0.00000 1.00000
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