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HfNb9

Alexandria ALEX

Alex-ID: agm047107728 · Space group: P-1 (#2)

Basic Information

Formula
HfNb9
Alex-ID
agm047107728
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.62
ų
Cell a
5.5727
Å
Cell b
5.5070
Å
Cell c
6.6720
Å
α angle
72.83
°
β angle
71.59
°
γ angle
84.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb9
Hf
1.00 · 10.0%
Nb
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-100.6205
eV
Raw total energy
-100.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_55_spg2

Decomposition

HfNb17 Hf

Computed at

2024-10-14 18:37:48.035311

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: agm047107728).

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 agm047107728
data_agm047107728
_cell_length_a     5.57267
_cell_length_b     5.50701
_cell_length_c     6.67196
_cell_angle_alpha  72.83384
_cell_angle_beta   71.59103
_cell_angle_gamma  84.64772
_cell_volume       185.62160
_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 0.00000 1.00000
  Nb1 Nb 0.59032 0.19639 0.79953 1.00000
  Nb2 Nb 0.40968 0.80361 0.20047 1.00000
  Nb3 Nb 0.40857 0.79620 0.69423 1.00000
  Nb4 Nb 0.59143 0.20380 0.30577 1.00000
  Nb5 Nb 0.20200 0.40696 0.59318 1.00000
  Nb6 Nb 0.79800 0.59304 0.40682 1.00000
  Nb7 Nb 0.79957 0.58674 0.89941 1.00000
  Nb8 Nb 0.20043 0.41326 0.10059 1.00000
  Nb9 Nb 0.00000 0.00000 0.50000 1.00000
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