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Hf4NbIr

Alexandria ALEX

Alex-ID: agm003755314 · Space group: C2/c (#15)

Basic Information

Formula
Hf4NbIr
Alex-ID
agm003755314
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.83
ų
Cell a
5.5359
Å
Cell b
7.8953
Å
Cell c
7.3139
Å
α angle
114.95
°
β angle
102.14
°
γ angle
108.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4NbIr
Hf
8.00 · 66.7%
Nb
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.2259
eV/atom
Corrected total energy
-120.1993
eV
Raw total energy
-120.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.2588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

HfNb17 Hf2Ir Hf

Computed at

2022-04-18 17:27:34.634096

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: agm003755314).

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 agm003755314
data_agm003755314
_cell_length_a     5.53593
_cell_length_b     7.89533
_cell_length_c     7.31394
_cell_angle_alpha  114.94815
_cell_angle_beta   102.13607
_cell_angle_gamma  108.15925
_cell_volume       252.82531
_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 0.04819 0.20832 0.83541 1.00000
  Hf2 Hf 0.76753 0.69846 0.63608 1.00000
  Hf3 Hf 0.28722 0.62709 0.83541 1.00000
  Hf4 Hf 0.36855 0.93762 0.63608 1.00000
  Hf5 Hf 0.63145 0.06238 0.36392 1.00000
  Hf6 Hf 0.71278 0.37291 0.16459 1.00000
  Hf7 Hf 0.23247 0.30154 0.36392 1.00000
  Hf8 Hf 0.95181 0.79168 0.16459 1.00000
  Nb1 Nb 0.36586 0.61586 0.23171 1.00000
  Nb2 Nb 0.63414 0.38414 0.76829 1.00000
  Ir1 Ir 0.24941 0.99941 0.99882 1.00000
  Ir2 Ir 0.75059 0.00059 0.00118 1.00000
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