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ZrTcOs2

Alexandria ALEX

Alex-ID: agm002906859 · Space group: I-42d (#122)

Basic Information

Formula
ZrTcOs2
Alex-ID
agm002906859
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
194.10
ų
Cell a
5.9965
Å
Cell b
5.9965
Å
Cell c
6.8641
Å
α angle
64.10
°
β angle
64.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcOs2
Os
4.00 · 50.0%
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6104
eV/atom
Formation energy
1.3040
eV/atom
Corrected total energy
-72.3151
eV
Raw total energy
-72.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Zr6TcOs5 ZrOs2 TcOs

Computed at

2016-12-28 20:05:19

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: agm002906859).

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 agm002906859
data_agm002906859
_cell_length_a     5.99651
_cell_length_b     5.99651
_cell_length_c     6.86414
_cell_angle_alpha  64.10010
_cell_angle_beta   64.10010
_cell_angle_gamma  90.00000
_cell_volume       194.09841
_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
  Os1 Os 0.66434 0.12500 0.25000 1.00000
  Os2 Os 0.08566 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.33566 0.75000 1.00000
  Os4 Os 0.87500 0.91434 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 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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