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Tl2Tc2Os

Alexandria ALEX

Alex-ID: agm005408370 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Tc2Os
Alex-ID
agm005408370
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.35
ų
Cell a
5.2706
Å
Cell b
5.2706
Å
Cell c
5.2706
Å
α angle
118.79
°
β angle
118.79
°
γ angle
92.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Tc2Os
Tl
2.00 · 40.0%
Tc
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
1.4688
eV/atom
Formation energy
1.4228
eV/atom
Corrected total energy
-29.5802
eV
Raw total energy
-29.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.9596
Total magnetisation
2.8718
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Tc2Os Tl

Computed at

2023-03-17 21:34:54.683996

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: agm005408370).

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 agm005408370
data_agm005408370
_cell_length_a     5.27056
_cell_length_b     5.27056
_cell_length_c     5.27056
_cell_angle_alpha  118.78870
_cell_angle_beta   118.78870
_cell_angle_gamma  92.11116
_cell_volume       105.34570
_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
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.34663 0.34663 0.00000 1.00000
  Tc2 Tc 0.65337 0.65337 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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