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Tc3Os4

Alexandria ALEX

Alex-ID: agm005487026 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3Os4
Alex-ID
agm005487026
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.66
ų
Cell a
10.0868
Å
Cell b
10.0868
Å
Cell c
10.0868
Å
α angle
161.47
°
β angle
161.47
°
γ angle
26.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Os4
Tc
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6155
eV/atom
Formation energy
0.5328
eV/atom
Corrected total energy
-72.2872
eV
Raw total energy
-72.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
12.0564
Total magnetisation
0.9129
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

TcOs3 TcOs

Computed at

2023-03-18 02:53:48.895084

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: agm005487026).

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 agm005487026
data_agm005487026
_cell_length_a     10.08679
_cell_length_b     10.08679
_cell_length_c     10.08679
_cell_angle_alpha  161.46546
_cell_angle_beta   161.46546
_cell_angle_gamma  26.32869
_cell_volume       103.66237
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.71241 0.71241 0.00000 1.00000
  Tc3 Tc 0.28759 0.28759 0.00000 1.00000
  Os1 Os 0.85712 0.85712 0.00000 1.00000
  Os2 Os 0.57179 0.57179 0.00000 1.00000
  Os3 Os 0.42821 0.42821 0.00000 1.00000
  Os4 Os 0.14288 0.14288 0.00000 1.00000
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