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HfNb(H4Ir)2

Alexandria ALEX

Alex-ID: agm007618646 · Space group: C2/m (#12)

Basic Information

Formula
HfNb(H4Ir)2
Alex-ID
agm007618646
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.79
ų
Cell a
5.1316
Å
Cell b
5.1316
Å
Cell c
6.3214
Å
α angle
71.80
°
β angle
108.20
°
γ angle
141.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb(H4Ir)2
Hf
1.00 · 8.3%
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-65.3349
eV
Raw total energy
-65.3349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
3.5343
Total magnetisation
0.6046
μB

Additional Information

Prototype ID

ABC2D8_367_spg2

Decomposition

Hf4H15 NbH2 NbIr3 H2

Computed at

2025-05-29 08:27:04

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: agm007618646).

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 agm007618646
data_agm007618646
_cell_length_a     5.13157
_cell_length_b     5.13157
_cell_length_c     6.32144
_cell_angle_alpha  71.80405
_cell_angle_beta   108.19595
_cell_angle_gamma  141.50317
_cell_volume       97.78631
_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 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  H1 H 0.82771 0.17229 0.96365 1.00000
  H2 H 0.26290 0.73710 0.76715 1.00000
  H3 H 0.17229 0.82771 0.03635 1.00000
  H4 H 0.58480 0.41520 0.72213 1.00000
  H5 H 0.41520 0.58480 0.27787 1.00000
  H6 H 0.96655 0.03345 0.80053 1.00000
  H7 H 0.03345 0.96655 0.19947 1.00000
  H8 H 0.73710 0.26290 0.23285 1.00000
  Ir1 Ir 0.76257 0.23743 0.68483 1.00000
  Ir2 Ir 0.23743 0.76257 0.31517 1.00000
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