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TaNbGe

Alexandria ALEX

Alex-ID: agm005688241 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
TaNbGe
Alex-ID
agm005688241
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
103.06
ų
Cell a
5.1409
Å
Cell b
5.1409
Å
Cell c
5.1471
Å
α angle
105.44
°
β angle
105.44
°
γ angle
117.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbGe
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.3353
eV/atom
Corrected total energy
-55.0910
eV
Raw total energy
-55.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0752
eV
DOS at Fermi level
3.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7631_spg46

Decomposition

TaNb4Ge3 Ta3Ge

Computed at

2023-06-17 11:34:20.234417

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: agm005688241).

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 agm005688241
data_agm005688241
_cell_length_a     5.14094
_cell_length_b     5.14094
_cell_length_c     5.14710
_cell_angle_alpha  105.43532
_cell_angle_beta   105.43531
_cell_angle_gamma  117.84356
_cell_volume       103.06445
_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 0.16034 0.16034 0.32066 1.00000
  Ta2 Ta 0.83966 0.83966 0.67934 1.00000
  Nb1 Nb 0.33949 0.66051 0.00000 1.00000
  Nb2 Nb 0.66051 0.33949 1.00000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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