Navigation

HEAS Data Platform · Materials Science Database

Hf2NbH3

Alexandria ALEX

Alex-ID: agm003418265 · Space group: C2/c (#15)

Basic Information

Formula
Hf2NbH3
Alex-ID
agm003418265
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
137.34
ų
Cell a
5.0515
Å
Cell b
6.1574
Å
Cell c
5.8224
Å
α angle
119.11
°
β angle
115.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NbH3
Hf
4.00 · 33.3%
Nb
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-83.1419
eV
Raw total energy
-83.1419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.9622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1292_spg15

Decomposition

Hf2H3 Hf4H7 HfNb17

Computed at

2022-02-13 07:49:13.697288

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: agm003418265).

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 agm003418265
data_agm003418265
_cell_length_a     5.05148
_cell_length_b     6.15745
_cell_length_c     5.82243
_cell_angle_alpha  119.11430
_cell_angle_beta   115.70861
_cell_angle_gamma  90.00000
_cell_volume       137.33815
_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 0.67581 0.58560 0.34054 1.00000
  Hf2 Hf 0.66473 0.08560 0.34054 1.00000
  Hf3 Hf 0.33527 0.91440 0.65946 1.00000
  Hf4 Hf 0.32419 0.41440 0.65946 1.00000
  Nb1 Nb 0.00371 0.75000 1.00000 1.00000
  Nb2 Nb 0.99629 0.25000 0.00000 1.00000
  H1 H 0.38035 0.25000 1.00000 1.00000
  H2 H 0.61965 0.75000 0.00000 1.00000
  H3 H 0.00854 0.10945 0.24295 1.00000
  H4 H 0.76559 0.39055 0.75705 1.00000
  H5 H 0.23441 0.60945 0.24295 1.00000
  H6 H 0.99146 0.89055 0.75705 1.00000
Get direct link