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HfTa2Nb5

Alexandria ALEX

Alex-ID: agm040590773 · Space group: P2/m (#10)

Basic Information

Formula
HfTa2Nb5
Alex-ID
agm040590773
Elements
3
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
298.69
ų
Cell a
4.7537
Å
Cell b
5.8248
Å
Cell c
10.9838
Å
α angle
79.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTa2Nb5
Hf
2.00 · 12.5%
Ta
4.00 · 25.0%
Nb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-167.7703
eV
Raw total energy
-167.7703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
25.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2232_spg2

Decomposition

Ta2Nb TaNb4 Hf

Computed at

2024-10-22 10:48:58.321197

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: agm040590773).

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 agm040590773
data_agm040590773
_cell_length_a     4.75374
_cell_length_b     5.82481
_cell_length_c     10.98379
_cell_angle_alpha  79.14365
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.69381
_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
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.86303 0.86954 1.00000
  Ta2 Ta 0.50000 0.13697 0.13046 1.00000
  Ta3 Ta 0.50000 0.36747 0.37569 1.00000
  Ta4 Ta 0.50000 0.63253 0.62431 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.74385 0.75613 1.00000
  Nb4 Nb 0.00000 0.25615 0.24387 1.00000
  Nb5 Nb 0.00000 0.74749 0.25654 1.00000
  Nb6 Nb 0.00000 0.25251 0.74346 1.00000
  Nb7 Nb 0.50000 0.13336 0.62851 1.00000
  Nb8 Nb 0.50000 0.86664 0.37149 1.00000
  Nb9 Nb 0.50000 0.63476 0.12331 1.00000
  Nb10 Nb 0.50000 0.36524 0.87669 1.00000
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