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Ta2Zn2Ru

Alexandria ALEX

Alex-ID: agm005407180 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ta2Zn2Ru
Alex-ID
agm005407180
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
85.29
ų
Cell a
6.4972
Å
Cell b
6.4972
Å
Cell c
6.4972
Å
α angle
146.02
°
β angle
146.02
°
γ angle
48.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Zn2Ru
Ta
2.00 · 40.0%
Zn
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7765
eV/atom
Formation energy
0.5510
eV/atom
Corrected total energy
-32.7827
eV
Raw total energy
-32.7827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1041
Total magnetisation
0.7296
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TaZn2 Ta3Ru Ta2ZnRu3

Computed at

2023-03-17 22:02:49.057756

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: agm005407180).

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 agm005407180
data_agm005407180
_cell_length_a     6.49721
_cell_length_b     6.49721
_cell_length_c     6.49721
_cell_angle_alpha  146.02332
_cell_angle_beta   146.02332
_cell_angle_gamma  48.81212
_cell_volume       85.28629
_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 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.59258 0.59258 0.00000 1.00000
  Zn2 Zn 0.40742 0.40742 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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