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Zr3TcRu2

Alexandria ALEX

Alex-ID: agm020279425 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3TcRu2
Alex-ID
agm020279425
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.69
ų
Cell a
7.3424
Å
Cell b
7.3424
Å
Cell c
6.5429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3TcRu2
Zr
6.00 · 50.0%
Tc
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.5808
eV/atom
Corrected total energy
-116.0938
eV
Raw total energy
-116.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
4.5833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Zr3TcRu2

Computed at

2024-11-14 00:22:37.726086

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: agm020279425).

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 agm020279425
data_agm020279425
_cell_length_a     7.34244
_cell_length_b     7.34244
_cell_length_c     6.54290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12106
_cell_volume       211.68675
_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 0.83281 0.16719 0.75177 1.00000
  Zr2 Zr 0.50000 0.50000 0.24853 1.00000
  Zr3 Zr 0.16719 0.83281 0.24823 1.00000
  Zr4 Zr 0.83281 0.16719 0.24823 1.00000
  Zr5 Zr 0.16719 0.83281 0.75177 1.00000
  Zr6 Zr 0.50000 0.50000 0.75147 1.00000
  Tc1 Tc 0.33392 0.66608 0.00000 1.00000
  Tc2 Tc 0.66608 0.33392 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33355 0.66645 0.50000 1.00000
  Ru4 Ru 0.66645 0.33355 0.50000 1.00000
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