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HfNbH6

Alexandria ALEX

Alex-ID: agm007363208 · Space group: P2/m (#10)

Basic Information

Formula
HfNbH6
Alex-ID
agm007363208
Elements
3
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
112.41
ų
Cell a
6.7996
Å
Cell b
3.4256
Å
Cell c
4.9229
Å
α angle
78.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbH6
Hf
2.00 · 12.5%
Nb
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-81.9638
eV
Raw total energy
-81.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.9155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_883_spg10

Decomposition

Hf4H15 NbH2 H2

Computed at

2024-02-08 04:27:55

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: agm007363208).

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 agm007363208
data_agm007363208
_cell_length_a     6.79958
_cell_length_b     3.42557
_cell_length_c     4.92292
_cell_angle_alpha  78.62227
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.41323
_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 0.25476 0.50000 0.50000 1.00000
  Hf2 Hf 0.74524 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.74810 0.28563 0.91474 1.00000
  H2 H 0.74810 0.71437 0.08526 1.00000
  H3 H 0.17364 0.06324 0.30963 1.00000
  H4 H 0.17364 0.93676 0.69037 1.00000
  H5 H 0.25190 0.71437 0.08526 1.00000
  H6 H 0.25190 0.28563 0.91474 1.00000
  H7 H 0.82636 0.93676 0.69037 1.00000
  H8 H 0.82636 0.06324 0.30963 1.00000
  H9 H 0.50000 0.54426 0.74964 1.00000
  H10 H 0.50000 0.45574 0.25036 1.00000
  H11 H 0.00000 0.47416 0.72139 1.00000
  H12 H 0.00000 0.52584 0.27861 1.00000
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