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HfTi3Nb2

Alexandria ALEX

Alex-ID: agm034759322 · Space group: P-3m1 (#164)

Basic Information

Formula
HfTi3Nb2
Alex-ID
agm034759322
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.59
ų
Cell a
4.6465
Å
Cell b
4.6465
Å
Cell c
5.8612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi3Nb2
Hf
1.00 · 16.7%
Ti
3.00 · 50.0%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-53.5474
eV
Raw total energy
-53.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5660
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

TiNb7 HfTi2 Ti

Computed at

2024-10-22 02:54:35.898727

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: agm034759322).

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 agm034759322
data_agm034759322
_cell_length_a     4.64651
_cell_length_b     4.64651
_cell_length_c     5.86123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.59068
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.66667 0.33333 0.78235 1.00000
  Ti3 Ti 0.33333 0.66667 0.21765 1.00000
  Nb1 Nb 0.66667 0.33333 0.30110 1.00000
  Nb2 Nb 0.33333 0.66667 0.69890 1.00000
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