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Tc2Sb3

Alexandria ALEX

Alex-ID: agm005506629 · Space group: Fdd2 (#43)

Basic Information

Formula
Tc2Sb3
Alex-ID
agm005506629
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
211.79
ų
Cell a
9.3276
Å
Cell b
7.8035
Å
Cell c
6.2273
Å
α angle
82.51
°
β angle
56.04
°
γ angle
41.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Sb3
Tc
4.00 · 40.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
0.2407
eV/atom
Corrected total energy
-63.7915
eV
Raw total energy
-63.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
6.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

TcSb2 Tc3Sb4

Computed at

2023-03-20 13:17:40.008076

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: agm005506629).

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 agm005506629
data_agm005506629
_cell_length_a     9.32763
_cell_length_b     7.80354
_cell_length_c     6.22731
_cell_angle_alpha  82.50950
_cell_angle_beta   56.04384
_cell_angle_gamma  41.44666
_cell_volume       211.79219
_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 0.52455 0.30938 0.00481 1.00000
  Tc2 Tc 0.16126 0.00481 0.30938 1.00000
  Tc3 Tc 0.24519 0.08874 0.72545 1.00000
  Tc4 Tc 0.94062 0.72545 0.08874 1.00000
  Sb1 Sb 0.67253 0.68718 0.11800 1.00000
  Sb2 Sb 0.52229 0.11800 0.68718 1.00000
  Sb3 Sb 0.13200 0.72771 0.57747 1.00000
  Sb4 Sb 0.56282 0.57747 0.72771 1.00000
  Sb5 Sb 0.11937 0.38063 0.38063 1.00000
  Sb6 Sb 0.86937 0.13063 0.13063 1.00000
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