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TcSb5

Alexandria ALEX

Alex-ID: agm005455358 · Space group: Cmmm (#65)

Basic Information

Formula
TcSb5
Alex-ID
agm005455358
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.06
ų
Cell a
9.2072
Å
Cell b
9.2072
Å
Cell c
5.4361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSb5
Tc
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1598
eV/atom
Corrected total energy
-30.0189
eV
Raw total energy
-30.0189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
2.9218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_430_spg38

Decomposition

TcSb2 Sb

Computed at

2023-03-22 00:50:44.695265

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: agm005455358).

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 agm005455358
data_agm005455358
_cell_length_a     9.20721
_cell_length_b     9.20721
_cell_length_c     5.43607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.74468
_cell_volume       167.06233
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.31998 0.68002 0.00000 1.00000
  Sb3 Sb 0.68002 0.31998 0.00000 1.00000
  Sb4 Sb 0.38533 0.61467 0.50000 1.00000
  Sb5 Sb 0.61467 0.38533 0.50000 1.00000
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