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TaNb2Ge

Alexandria ALEX

Alex-ID: agm005797166 · Space group: I-4 (#82)

Basic Information

Formula
TaNb2Ge
Alex-ID
agm005797166
Elements
3
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
283.19
ų
Cell a
5.2256
Å
Cell b
7.8114
Å
Cell c
7.8114
Å
α angle
83.58
°
β angle
70.46
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2Ge
Ta
4.00 · 25.0%
Nb
8.00 · 50.0%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.3071
eV/atom
Corrected total energy
-151.3514
eV
Raw total energy
-151.3514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_297_spg82

Decomposition

Nb2Ge Ta

Computed at

2023-07-12 03:10:04.073295

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: agm005797166).

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 agm005797166
data_agm005797166
_cell_length_a     5.22559
_cell_length_b     7.81145
_cell_length_c     7.81145
_cell_angle_alpha  83.57637
_cell_angle_beta   70.45891
_cell_angle_gamma  70.45892
_cell_volume       283.18531
_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 0.27379 0.52155 0.90973 1.00000
  Ta2 Ta 0.81648 0.90973 0.47845 1.00000
  Ta3 Ta 0.20466 0.09027 0.52155 1.00000
  Ta4 Ta 0.70507 0.47845 0.09027 1.00000
  Nb1 Nb 0.56520 0.32107 0.51416 1.00000
  Nb2 Nb 0.25305 0.15834 0.86634 1.00000
  Nb3 Nb 0.92064 0.51416 0.67893 1.00000
  Nb4 Nb 0.11373 0.48584 0.32107 1.00000
  Nb5 Nb 0.27772 0.84166 0.13366 1.00000
  Nb6 Nb 0.40043 0.67893 0.48584 1.00000
  Nb7 Nb 0.88062 0.86634 0.84166 1.00000
  Nb8 Nb 0.58862 0.13366 0.15834 1.00000
  Ge1 Ge 0.79058 0.76742 0.18505 1.00000
  Ge2 Ge 0.44200 0.81495 0.76742 1.00000
  Ge3 Ge 0.74305 0.23258 0.81495 1.00000
  Ge4 Ge 0.02437 0.18505 0.23258 1.00000
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