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TcSb6Os

Alexandria ALEX

Alex-ID: agm005803849 · Space group: C2/m (#12)

Basic Information

Formula
TcSb6Os
Alex-ID
agm005803849
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.21
ų
Cell a
8.1536
Å
Cell b
8.1536
Å
Cell c
8.2439
Å
α angle
109.50
°
β angle
109.53
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSb6Os
Tc
2.00 · 12.5%
Sb
12.00 · 75.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-91.4819
eV
Raw total energy
-91.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
18.7775
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Sb TcOs

Computed at

2023-07-25 05:30:33.450083

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: agm005803849).

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 agm005803849
data_agm005803849
_cell_length_a     8.15364
_cell_length_b     8.15364
_cell_length_c     8.24387
_cell_angle_alpha  109.49755
_cell_angle_beta   109.53293
_cell_angle_gamma  108.93478
_cell_volume       424.21087
_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 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15689 0.66826 0.82515 1.00000
  Sb2 Sb 0.84311 0.33174 0.17485 1.00000
  Sb3 Sb 0.84591 0.66231 0.50823 1.00000
  Sb4 Sb 0.15409 0.33769 0.49177 1.00000
  Sb5 Sb 0.82608 0.15656 0.67358 1.00000
  Sb6 Sb 0.17392 0.84344 0.32642 1.00000
  Sb7 Sb 0.51702 0.84750 0.67358 1.00000
  Sb8 Sb 0.48298 0.15250 0.32642 1.00000
  Sb9 Sb 0.66908 0.82249 0.15543 1.00000
  Sb10 Sb 0.33092 0.17751 0.84457 1.00000
  Sb11 Sb 0.66705 0.51365 0.84457 1.00000
  Sb12 Sb 0.33295 0.48635 0.15543 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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