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Hf2NbIr5Ru

Alexandria ALEX

Alex-ID: agm005176064 · Space group: I4/mcm (#140)

Basic Information

Formula
Hf2NbIr5Ru
Alex-ID
agm005176064
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
315.43
ų
Cell a
7.6447
Å
Cell b
7.6447
Å
Cell c
7.6389
Å
α angle
120.03
°
β angle
120.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NbIr5Ru
Hf
4.00 · 22.2%
Nb
2.00 · 11.1%
Ir
10.00 · 55.6%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.8599
eV/atom
Formation energy
0.1166
eV/atom
Corrected total energy
-165.0165
eV
Raw total energy
-165.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

HfNb2Ir9 HfIr HfRu

Computed at

2023-01-25 18:37:04.409313

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: agm005176064).

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 agm005176064
data_agm005176064
_cell_length_a     7.64466
_cell_length_b     7.64466
_cell_length_c     7.63887
_cell_angle_alpha  120.02507
_cell_angle_beta   120.02507
_cell_angle_gamma  90.00000
_cell_volume       315.42833
_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 0.12251 0.37749 0.00000 1.00000
  Hf2 Hf 0.62251 0.12251 0.00000 1.00000
  Hf3 Hf 0.37749 0.87749 1.00000 1.00000
  Hf4 Hf 0.87749 0.62251 0.00000 1.00000
  Nb1 Nb 0.25000 0.25000 0.50000 1.00000
  Nb2 Nb 0.75000 0.75000 0.50000 1.00000
  Ir1 Ir 0.94224 0.44224 0.26844 1.00000
  Ir2 Ir 0.67380 0.17380 0.73156 1.00000
  Ir3 Ir 0.05776 0.55776 0.73156 1.00000
  Ir4 Ir 0.17380 0.05776 0.73156 1.00000
  Ir5 Ir 0.55776 0.67380 0.73156 1.00000
  Ir6 Ir 0.82620 0.94224 0.26844 1.00000
  Ir7 Ir 0.44224 0.32620 0.26844 1.00000
  Ir8 Ir 0.32620 0.82620 0.26844 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
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