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ZrTc2Ru

Alexandria ALEX

Alex-ID: agm002906840 · Space group: I-42d (#122)

Basic Information

Formula
ZrTc2Ru
Alex-ID
agm002906840
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.96
ų
Cell a
7.3640
Å
Cell b
7.3640
Å
Cell c
5.8117
Å
α angle
50.69
°
β angle
50.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Ru
Ru
2.00 · 25.0%
Tc
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7484
eV/atom
Formation energy
0.4268
eV/atom
Corrected total energy
-73.6979
eV
Raw total energy
-73.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
9.6821
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc ZrRu

Computed at

2023-03-27 07:25:40.040067

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: agm002906840).

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 agm002906840
data_agm002906840
_cell_length_a     7.36400
_cell_length_b     7.36400
_cell_length_c     5.81166
_cell_angle_alpha  50.68719
_cell_angle_beta   50.68719
_cell_angle_gamma  90.00000
_cell_volume       139.95971
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.65588 0.12500 0.25000 1.00000
  Tc2 Tc 0.09412 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.34412 0.75000 1.00000
  Tc4 Tc 0.87500 0.90588 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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