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Zr4TcRu3

Alexandria ALEX

Alex-ID: agm063397873 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4TcRu3
Alex-ID
agm063397873
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.30
ų
Cell a
7.3290
Å
Cell b
7.3290
Å
Cell c
7.3290
Å
α angle
143.06
°
β angle
143.06
°
γ angle
53.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4TcRu3
Zr
4.00 · 50.0%
Tc
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.6007
eV/atom
Corrected total energy
-77.1918
eV
Raw total energy
-77.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Zr4TcRu3

Computed at

2024-10-02 13:13:35.670039

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: agm063397873).

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 agm063397873
data_agm063397873
_cell_length_a     7.32903
_cell_length_b     7.32903
_cell_length_c     7.32903
_cell_angle_alpha  143.06052
_cell_angle_beta   143.06052
_cell_angle_gamma  53.23448
_cell_volume       141.29521
_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
  Zr1 Zr 0.87562 0.37562 0.50000 1.00000
  Zr2 Zr 0.12438 0.62438 0.50000 1.00000
  Zr3 Zr 0.62438 0.12438 0.50000 1.00000
  Zr4 Zr 0.37562 0.87562 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25034 0.25034 0.00000 1.00000
  Ru3 Ru 0.74966 0.74966 0.00000 1.00000
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