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ZrTc2Os

Alexandria ALEX

Alex-ID: agm002906834 · Space group: I-42d (#122)

Basic Information

Formula
ZrTc2Os
Alex-ID
agm002906834
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.85
ų
Cell a
7.3582
Å
Cell b
7.3582
Å
Cell c
5.8338
Å
α angle
50.90
°
β angle
50.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Os
Os
2.00 · 25.0%
Tc
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7716
eV/atom
Formation energy
0.4885
eV/atom
Corrected total energy
-77.1121
eV
Raw total energy
-77.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
10.1599
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zr6TcOs5 Tc2Os Zr5Tc24

Computed at

2023-03-27 07:23:31.759719

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: agm002906834).

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 agm002906834
data_agm002906834
_cell_length_a     7.35820
_cell_length_b     7.35820
_cell_length_c     5.83378
_cell_angle_alpha  50.90151
_cell_angle_beta   50.90151
_cell_angle_gamma  90.00000
_cell_volume       142.85349
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.66154 0.12500 0.25000 1.00000
  Tc2 Tc 0.08846 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.33846 0.75000 1.00000
  Tc4 Tc 0.87500 0.91154 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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