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Tc3Sb

Alexandria ALEX

Alex-ID: agm005498958 · Space group: Cmcm (#63)

Basic Information

Formula
Tc3Sb
Alex-ID
agm005498958
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.97
ų
Cell a
5.5836
Å
Cell b
5.5836
Å
Cell c
4.5653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Sb
Tc
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
0.2738
eV/atom
Corrected total energy
-68.2500
eV
Raw total energy
-68.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
10.2783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Tc3Sb4 Tc

Computed at

2023-03-19 04:39:18.696816

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: agm005498958).

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 agm005498958
data_agm005498958
_cell_length_a     5.58362
_cell_length_b     5.58362
_cell_length_c     4.56534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.96459
_cell_volume       127.96646
_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 0.18089 0.81911 0.75000 1.00000
  Tc2 Tc 0.81911 0.18089 0.25000 1.00000
  Tc3 Tc 0.68460 0.85227 0.75000 1.00000
  Tc4 Tc 0.31540 0.14773 0.25000 1.00000
  Tc5 Tc 0.85227 0.68460 0.25000 1.00000
  Tc6 Tc 0.14773 0.31540 0.75000 1.00000
  Sb1 Sb 0.65366 0.34634 0.75000 1.00000
  Sb2 Sb 0.34634 0.65366 0.25000 1.00000
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