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Tc2Os

Alexandria ALEX

Alex-ID: agm005509329 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2Os
Alex-ID
agm005509329
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
174.31
ų
Cell a
3.8732
Å
Cell b
3.8732
Å
Cell c
11.9381
Å
α angle
99.34
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Os
Os
4.00 · 33.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.0604
eV/atom
Corrected total energy
-127.1219
eV
Raw total energy
-127.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.7808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Tc2Os

Computed at

2023-05-04 06:08:45

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: agm005509329).

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 agm005509329
data_agm005509329
_cell_length_a     3.87319
_cell_length_b     3.87319
_cell_length_c     11.93807
_cell_angle_alpha  99.33579
_cell_angle_beta   99.33579
_cell_angle_gamma  90.00000
_cell_volume       174.31376
_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 0.08396 0.08396 0.16792 1.00000
  Os2 Os 0.91604 0.91604 0.83208 1.00000
  Os3 Os 0.33396 0.83396 0.66792 1.00000
  Os4 Os 0.16604 0.66604 0.33208 1.00000
  Tc1 Tc 0.25041 0.25041 0.50082 1.00000
  Tc2 Tc 0.74959 0.74959 0.49918 1.00000
  Tc3 Tc 0.50041 0.00041 0.00082 1.00000
  Tc4 Tc 0.99959 0.49959 0.99918 1.00000
  Tc5 Tc 0.41658 0.41658 0.83316 1.00000
  Tc6 Tc 0.58342 0.58342 0.16684 1.00000
  Tc7 Tc 0.66658 0.16658 0.33316 1.00000
  Tc8 Tc 0.83342 0.33342 0.66684 1.00000
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