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HfTi6Nb5

Alexandria ALEX

Alex-ID: agm063801065 · Space group: Immm (#71)

Basic Information

Formula
HfTi6Nb5
Alex-ID
agm063801065
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.13
ų
Cell a
8.0173
Å
Cell b
8.0173
Å
Cell c
8.0173
Å
α angle
146.56
°
β angle
130.41
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi6Nb5
Hf
1.00 · 8.3%
Ti
6.00 · 50.0%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-107.0548
eV
Raw total energy
-107.0548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

TiNb7 HfTi2 Ti

Computed at

2024-10-22 22:11:14.502864

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: agm063801065).

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 agm063801065
data_agm063801065
_cell_length_a     8.01735
_cell_length_b     8.01735
_cell_length_c     8.01735
_cell_angle_alpha  146.56055
_cell_angle_beta   130.41193
_cell_angle_gamma  61.13502
_cell_volume       214.13147
_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
  Ti1 Ti 0.44052 0.17473 0.26580 1.00000
  Ti2 Ti 0.90893 0.17473 0.73420 1.00000
  Ti3 Ti 0.28166 0.50000 0.78166 1.00000
  Ti4 Ti 0.71834 0.50000 0.21834 1.00000
  Ti5 Ti 0.09107 0.82527 0.26580 1.00000
  Ti6 Ti 0.55948 0.82527 0.73420 1.00000
  Nb1 Nb 0.84323 0.34323 0.50000 1.00000
  Nb2 Nb 0.67214 0.67214 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.32786 0.32786 0.00000 1.00000
  Nb5 Nb 0.15677 0.65677 0.50000 1.00000
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