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TaNb8

Alexandria ALEX

Alex-ID: agm017455596 · Space group: C2/m (#12)

Basic Information

Formula
TaNb8
Alex-ID
agm017455596
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.93
ų
Cell a
7.3243
Å
Cell b
7.3243
Å
Cell c
5.3869
Å
α angle
69.11
°
β angle
110.89
°
γ angle
142.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb8
Ta
1.00 · 11.1%
Nb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-92.5978
eV
Raw total energy
-92.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_36_spg139

Decomposition

TaNb5 TaNb10

Computed at

2024-12-31 11:48:49

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: agm017455596).

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 agm017455596
data_agm017455596
_cell_length_a     7.32429
_cell_length_b     7.32429
_cell_length_c     5.38693
_cell_angle_alpha  69.11201
_cell_angle_beta   110.88799
_cell_angle_gamma  142.23710
_cell_volume       163.92643
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.11159 0.88841 0.06055 1.00000
  Nb2 Nb 0.88841 0.11159 0.93945 1.00000
  Nb3 Nb 0.22259 0.77741 0.61348 1.00000
  Nb4 Nb 0.77741 0.22259 0.38652 1.00000
  Nb5 Nb 0.66524 0.33476 0.83140 1.00000
  Nb6 Nb 0.55562 0.44438 0.27807 1.00000
  Nb7 Nb 0.44438 0.55562 0.72193 1.00000
  Nb8 Nb 0.33476 0.66524 0.16860 1.00000
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