Navigation

HEAS Data Platform · Materials Science Database

Tc2Sb

Alexandria ALEX

Alex-ID: agm006210285 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Tc2Sb
Alex-ID
agm006210285
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
414.91
ų
Cell a
8.3719
Å
Cell b
8.3719
Å
Cell c
8.3719
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Sb
Sb
8.00 · 33.3%
Tc
16.00 · 66.7%

Energy & Stability

Energy above hull
0.4012
eV/atom
Formation energy
0.3905
eV/atom
Corrected total energy
-189.4619
eV
Raw total energy
-189.4619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2879_spg227

Decomposition

Tc3Sb4 Tc

Computed at

2023-11-20 01:22:02.499910

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: agm006210285).

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 agm006210285
data_agm006210285
_cell_length_a     8.37189
_cell_length_b     8.37189
_cell_length_c     8.37189
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       414.91205
_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
  Sb1 Sb 0.72065 0.72065 0.83806 1.00000
  Sb2 Sb 0.72065 0.72065 0.22065 1.00000
  Sb3 Sb 0.72065 0.33806 0.22065 1.00000
  Sb4 Sb 0.33806 0.72065 0.22065 1.00000
  Sb5 Sb 0.27935 0.27935 0.16194 1.00000
  Sb6 Sb 0.27935 0.27935 0.77935 1.00000
  Sb7 Sb 0.27935 0.66194 0.77935 1.00000
  Sb8 Sb 0.66194 0.27935 0.77935 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Tc3 Tc 0.50000 0.50000 0.00000 1.00000
  Tc4 Tc 0.50000 0.50000 0.50000 1.00000
  Tc5 Tc 0.95476 0.95476 0.79524 1.00000
  Tc6 Tc 0.95476 0.29524 0.79524 1.00000
  Tc7 Tc 0.29524 0.95476 0.79524 1.00000
  Tc8 Tc 0.95476 0.29524 0.45476 1.00000
  Tc9 Tc 0.29524 0.95476 0.45476 1.00000
  Tc10 Tc 0.29524 0.29524 0.45476 1.00000
  Tc11 Tc 0.04524 0.04524 0.20476 1.00000
  Tc12 Tc 0.04524 0.70476 0.20476 1.00000
  Tc13 Tc 0.70476 0.04524 0.20476 1.00000
  Tc14 Tc 0.04524 0.70476 0.54524 1.00000
  Tc15 Tc 0.70476 0.04524 0.54524 1.00000
  Tc16 Tc 0.70476 0.70476 0.54524 1.00000
Get direct link