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Tc3Os2

Alexandria ALEX

Alex-ID: agm005531007 · Space group: Fdd2 (#43)

Basic Information

Formula
Tc3Os2
Alex-ID
agm005531007
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
153.35
ų
Cell a
2.7612
Å
Cell b
6.0201
Å
Cell c
9.5781
Å
α angle
88.11
°
β angle
81.71
°
γ angle
76.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Os2
Tc
6.00 · 60.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4123
eV/atom
Formation energy
0.3321
eV/atom
Corrected total energy
-103.7940
eV
Raw total energy
-103.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_246_spg43

Decomposition

Tc2Os TcOs

Computed at

2023-05-27 12:47:51.817227

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: agm005531007).

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 agm005531007
data_agm005531007
_cell_length_a     2.76119
_cell_length_b     6.02012
_cell_length_c     9.57807
_cell_angle_alpha  88.10569
_cell_angle_beta   81.71243
_cell_angle_gamma  76.74233
_cell_volume       153.35205
_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 0.65705 0.73632 0.80985 1.00000
  Tc2 Tc 0.20322 0.26368 0.19015 1.00000
  Tc3 Tc 0.21690 0.23632 0.69015 1.00000
  Tc4 Tc 0.14337 0.76368 0.30985 1.00000
  Tc5 Tc 0.01023 1.00000 0.00000 1.00000
  Tc6 Tc 0.76023 0.50000 0.50000 1.00000
  Os1 Os 0.42381 0.36403 0.91785 1.00000
  Os2 Os 0.70569 0.63597 0.08215 1.00000
  Os3 Os 0.09166 0.86403 0.58215 1.00000
  Os4 Os 0.53784 0.13597 0.41785 1.00000
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