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Hf8NbH6

Alexandria ALEX

Alex-ID: agm006634026 · Space group: P-31m (#162)

Basic Information

Formula
Hf8NbH6
Alex-ID
agm006634026
Elements
3
Sites
15
Space group
P-31m (#162)
Crystal system
trigonal
Volume
207.62
ų
Cell a
8.8141
Å
Cell b
8.8141
Å
Cell c
3.0858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8NbH6
Hf
8.00 · 53.3%
Nb
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-112.7351
eV
Raw total energy
-112.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

HfNb17 Hf HfH

Computed at

2024-02-28 14:40:12.180892

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: agm006634026).

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 agm006634026
data_agm006634026
_cell_length_a     8.81415
_cell_length_b     8.81415
_cell_length_c     3.08582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.61627
_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 0.00002 0.68497 0.72374 1.00000
  Hf2 Hf 0.31503 0.31505 0.72374 1.00000
  Hf3 Hf 0.68495 0.99998 0.72374 1.00000
  Hf4 Hf 0.99998 0.31503 0.27626 1.00000
  Hf5 Hf 0.68497 0.68495 0.27626 1.00000
  Hf6 Hf 0.31505 0.00002 0.27626 1.00000
  Hf7 Hf 0.66667 0.33333 0.99975 1.00000
  Hf8 Hf 0.33333 0.66667 0.00025 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  H1 H 0.42356 0.84713 0.50023 1.00000
  H2 H 0.15287 0.57643 0.50023 1.00000
  H3 H 0.42357 0.57644 0.50023 1.00000
  H4 H 0.57644 0.15287 0.49977 1.00000
  H5 H 0.84713 0.42357 0.49977 1.00000
  H6 H 0.57643 0.42356 0.49977 1.00000
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