Navigation

HEAS Data Platform · Materials Science Database

Hf13Nb2

Alexandria ALEX

Alex-ID: agm007802407 · Space group: P-1 (#2)

Basic Information

Formula
Hf13Nb2
Alex-ID
agm007802407
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.21
ų
Cell a
6.7367
Å
Cell b
7.2446
Å
Cell c
7.6957
Å
α angle
112.76
°
β angle
109.06
°
γ angle
84.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf13Nb2
Hf
13.00 · 86.7%
Nb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.1004
eV/atom
Corrected total energy
-148.0286
eV
Raw total energy
-148.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
20.1528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_115_spg2

Decomposition

HfNb17 Hf

Computed at

2024-03-07 05:58:08.294890

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: agm007802407).

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 agm007802407
data_agm007802407
_cell_length_a     6.73675
_cell_length_b     7.24462
_cell_length_c     7.69573
_cell_angle_alpha  112.75890
_cell_angle_beta   109.06089
_cell_angle_gamma  84.24848
_cell_volume       327.21188
_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 0.26497 0.95582 0.40816 1.00000
  Hf2 Hf 0.73503 0.04418 0.59184 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.68290 0.33274 0.99822 1.00000
  Hf5 Hf 0.31710 0.66726 0.00178 1.00000
  Hf6 Hf 0.93123 0.27209 0.41622 1.00000
  Hf7 Hf 0.06877 0.72791 0.58378 1.00000
  Hf8 Hf 0.58285 0.60115 0.38759 1.00000
  Hf9 Hf 0.41715 0.39885 0.61241 1.00000
  Hf10 Hf 0.47723 0.12443 0.20187 1.00000
  Hf11 Hf 0.52277 0.87557 0.79813 1.00000
  Hf12 Hf 0.19382 0.21940 0.81827 1.00000
  Hf13 Hf 0.80618 0.78060 0.18173 1.00000
  Nb1 Nb 0.14279 0.43867 0.21891 1.00000
  Nb2 Nb 0.85721 0.56133 0.78109 1.00000
Get direct link