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TcOs3

Alexandria ALEX

Alex-ID: agm005497738 · Space group: I4/mmm (#139)

Basic Information

Formula
TcOs3
Alex-ID
agm005497738
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.15
ų
Cell a
8.2109
Å
Cell b
8.2109
Å
Cell c
8.2109
Å
α angle
152.84
°
β angle
152.84
°
γ angle
38.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcOs3
Tc
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.0878
eV/atom
Corrected total energy
-87.4083
eV
Raw total energy
-87.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

TcOs3

Computed at

2023-03-19 04:45:04.848348

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: agm005497738).

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 agm005497738
data_agm005497738
_cell_length_a     8.21087
_cell_length_b     8.21087
_cell_length_c     8.21087
_cell_angle_alpha  152.84050
_cell_angle_beta   152.84050
_cell_angle_gamma  38.78714
_cell_volume       115.14624
_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
  Tc1 Tc 0.37535 0.37535 0.00000 1.00000
  Tc2 Tc 0.62465 0.62465 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.25000 0.75000 0.50000 1.00000
  Os5 Os 0.12532 0.12532 0.00000 1.00000
  Os6 Os 0.87468 0.87468 0.00000 1.00000
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