Navigation

HEAS Data Platform · Materials Science Database

TaNiGe

Alexandria ALEX

Alex-ID: agm003608947 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
TaNiGe
Alex-ID
agm003608947
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
86.56
ų
Cell a
3.9077
Å
Cell b
5.1044
Å
Cell c
5.1044
Å
α angle
85.89
°
β angle
67.49
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNiGe
Ta
2.00 · 33.3%
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-46.7083
eV
Raw total energy
-46.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
2.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

TaNiGe

Computed at

2022-03-09 00:46:51.698232

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: agm003608947).

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 agm003608947
data_agm003608947
_cell_length_a     3.90766
_cell_length_b     5.10444
_cell_length_c     5.10444
_cell_angle_alpha  85.89370
_cell_angle_beta   67.49454
_cell_angle_gamma  67.49454
_cell_volume       86.56253
_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 0.60121 0.39879 1.00000
  Ta2 Ta 0.50000 0.18610 0.81390 1.00000
  Ni1 Ni 0.30595 0.00547 0.38263 1.00000
  Ni2 Ni 0.69405 0.61737 0.99453 1.00000
  Ge1 Ge 0.22285 0.76183 0.79248 1.00000
  Ge2 Ge 0.77715 0.20752 0.23817 1.00000
Get direct link