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Tc4Sb5

Alexandria ALEX

Alex-ID: agm005504387 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc4Sb5
Alex-ID
agm005504387
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.75
ų
Cell a
6.6726
Å
Cell b
6.6726
Å
Cell c
6.6726
Å
α angle
97.87
°
β angle
97.87
°
γ angle
136.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Sb5
Tc
4.00 · 44.4%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4933
eV/atom
Formation energy
0.4755
eV/atom
Corrected total energy
-57.7964
eV
Raw total energy
-57.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4666
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Tc3Sb4 Tc

Computed at

2023-03-19 15:43:04.201138

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: agm005504387).

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 agm005504387
data_agm005504387
_cell_length_a     6.67263
_cell_length_b     6.67263
_cell_length_c     6.67263
_cell_angle_alpha  97.86896
_cell_angle_beta   97.86896
_cell_angle_gamma  136.56745
_cell_volume       189.75470
_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 0.36973 0.00000 0.36973 1.00000
  Tc2 Tc 0.63027 0.00000 0.63027 1.00000
  Tc3 Tc 0.00000 0.63027 0.63027 1.00000
  Tc4 Tc 0.00000 0.36973 0.36973 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.31809 0.68191 0.00000 1.00000
  Sb3 Sb 0.68191 0.31809 0.00000 1.00000
  Sb4 Sb 0.68191 0.68191 0.36382 1.00000
  Sb5 Sb 0.31809 0.31809 0.63618 1.00000
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