Navigation

HEAS Data Platform · Materials Science Database

Ta9Nb2

Alexandria ALEX

Alex-ID: agm050587002 · Space group: C2/m (#12)

Basic Information

Formula
Ta9Nb2
Alex-ID
agm050587002
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.71
ų
Cell a
7.2306
Å
Cell b
7.2306
Å
Cell c
7.2103
Å
α angle
61.88
°
β angle
118.12
°
γ angle
142.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta9Nb2
Ta
9.00 · 81.8%
Nb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-126.8552
eV
Raw total energy
-126.8552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_33_spg71

Decomposition

Ta2Nb Ta

Computed at

2024-12-05 11:38:12

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: agm050587002).

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 agm050587002
data_agm050587002
_cell_length_a     7.23055
_cell_length_b     7.23055
_cell_length_c     7.21026
_cell_angle_alpha  61.88112
_cell_angle_beta   118.11888
_cell_angle_gamma  142.11198
_cell_volume       200.71104
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.13721 0.86279 0.18357 1.00000
  Ta3 Ta 0.04638 0.95362 0.72937 1.00000
  Ta4 Ta 0.68164 0.31836 0.91192 1.00000
  Ta5 Ta 0.59104 0.40896 0.45486 1.00000
  Ta6 Ta 0.40896 0.59104 0.54514 1.00000
  Ta7 Ta 0.31836 0.68164 0.08808 1.00000
  Ta8 Ta 0.95362 0.04638 0.27063 1.00000
  Ta9 Ta 0.86279 0.13721 0.81643 1.00000
  Nb1 Nb 0.77331 0.22669 0.36224 1.00000
  Nb2 Nb 0.22669 0.77331 0.63776 1.00000
Get direct link