Navigation

HEAS Data Platform · Materials Science Database

TaNb2Ge2Ru5

Alexandria ALEX

Alex-ID: agm005129650 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TaNb2Ge2Ru5
Alex-ID
agm005129650
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
314.72
ų
Cell a
3.6136
Å
Cell b
9.3324
Å
Cell c
9.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2Ge2Ru5
Ta
2.00 · 10.0%
Nb
4.00 · 20.0%
Ge
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-179.2651
eV
Raw total energy
-179.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5709
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ta2GeRu5 NbGeRu Nb5Ge3 Nb2GeRu5

Computed at

2022-07-24 14:44:39.812384

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: agm005129650).

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 agm005129650
data_agm005129650
_cell_length_a     3.61356
_cell_length_b     9.33237
_cell_length_c     9.33237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.71625
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.67201 0.17201 1.00000
  Nb2 Nb 0.00000 0.32799 0.82799 1.00000
  Nb3 Nb 0.00000 0.17201 0.32799 1.00000
  Nb4 Nb 0.00000 0.82799 0.67201 1.00000
  Ge1 Ge 0.00000 0.12769 0.62769 1.00000
  Ge2 Ge 0.00000 0.87231 0.37231 1.00000
  Ge3 Ge 0.00000 0.62769 0.87231 1.00000
  Ge4 Ge 0.00000 0.37231 0.12769 1.00000
  Ru1 Ru 0.50000 0.20462 0.05954 1.00000
  Ru2 Ru 0.50000 0.79538 0.94046 1.00000
  Ru3 Ru 0.50000 0.05954 0.79538 1.00000
  Ru4 Ru 0.50000 0.70462 0.44046 1.00000
  Ru5 Ru 0.50000 0.94046 0.20462 1.00000
  Ru6 Ru 0.50000 0.29538 0.55954 1.00000
  Ru7 Ru 0.50000 0.55954 0.70462 1.00000
  Ru8 Ru 0.50000 0.44046 0.29538 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
Get direct link