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TaNb2

Alexandria ALEX

Alex-ID: agm079125541 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
TaNb2
Alex-ID
agm079125541
Elements
2
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
436.65
ų
Cell a
4.6920
Å
Cell b
9.3911
Å
Cell c
9.9096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2
Ta
8.00 · 33.3%
Nb
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.0185
eV/atom
Corrected total energy
-256.3810
eV
Raw total energy
-256.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
34.8784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9002_spg59

Decomposition

Ta2Nb TaNb4

Computed at

2025-01-09 18:22:34

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: agm079125541).

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 agm079125541
data_agm079125541
_cell_length_a     4.69200
_cell_length_b     9.39105
_cell_length_c     9.90963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.64571
_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 0.74874 0.83322 1.00000
  Ta2 Ta 0.50000 0.74874 0.16678 1.00000
  Ta3 Ta 0.00000 0.25126 0.66678 1.00000
  Ta4 Ta 0.00000 0.25126 0.33322 1.00000
  Ta5 Ta 0.50000 0.24623 0.50000 1.00000
  Ta6 Ta 0.00000 0.75377 0.00000 1.00000
  Ta7 Ta 0.50000 0.99826 0.00000 1.00000
  Ta8 Ta 0.00000 0.00174 0.50000 1.00000
  Nb1 Nb 0.50000 0.49717 0.66558 1.00000
  Nb2 Nb 0.50000 0.49717 0.33442 1.00000
  Nb3 Nb 0.00000 0.50283 0.83442 1.00000
  Nb4 Nb 0.00000 0.50283 0.16558 1.00000
  Nb5 Nb 0.50000 0.25085 0.83361 1.00000
  Nb6 Nb 0.50000 0.25085 0.16639 1.00000
  Nb7 Nb 0.00000 0.74915 0.66639 1.00000
  Nb8 Nb 0.00000 0.74915 0.33361 1.00000
  Nb9 Nb 0.50000 0.00223 0.66940 1.00000
  Nb10 Nb 0.50000 0.00223 0.33060 1.00000
  Nb11 Nb 0.00000 0.99777 0.83060 1.00000
  Nb12 Nb 0.00000 0.99777 0.16940 1.00000
  Nb13 Nb 0.50000 0.75291 0.50000 1.00000
  Nb14 Nb 0.00000 0.24709 0.00000 1.00000
  Nb15 Nb 0.50000 0.50140 0.00000 1.00000
  Nb16 Nb 0.00000 0.49860 0.50000 1.00000
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