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TcSb

Alexandria ALEX

Alex-ID: agm005498959 · Space group: Pnma (#62)

Basic Information

Formula
TcSb
Alex-ID
agm005498959
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
154.13
ų
Cell a
4.1225
Å
Cell b
5.7600
Å
Cell c
6.4907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSb
Tc
4.00 · 50.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
0.1191
eV/atom
Corrected total energy
-57.0005
eV
Raw total energy
-57.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
10.4405
Total magnetisation
-0.0040
μB

Additional Information

Prototype ID

AB_40_spg62

Decomposition

Tc3Sb4 Tc

Computed at

2023-03-19 04:42:55.543632

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: agm005498959).

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 agm005498959
data_agm005498959
_cell_length_a     4.12252
_cell_length_b     5.76005
_cell_length_c     6.49065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.12660
_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 0.25000 0.98921 0.30546 1.00000
  Tc2 Tc 0.75000 0.51079 0.80546 1.00000
  Tc3 Tc 0.25000 0.48921 0.19454 1.00000
  Tc4 Tc 0.75000 0.01079 0.69454 1.00000
  Sb1 Sb 0.25000 0.81139 0.90091 1.00000
  Sb2 Sb 0.75000 0.68861 0.40091 1.00000
  Sb3 Sb 0.25000 0.31139 0.59909 1.00000
  Sb4 Sb 0.75000 0.18861 0.09909 1.00000
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