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TcSb3

Alexandria ALEX

Alex-ID: agm077779753 · Space group: Im-3 (#204)

Basic Information

Formula
TcSb3
Alex-ID
agm077779753
Elements
2
Sites
16
Space group
Im-3 (#204)
Crystal system
cubic
Volume
427.91
ų
Cell a
8.2223
Å
Cell b
8.2223
Å
Cell c
8.2223
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSb3
Tc
4.00 · 25.0%
Sb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
0.1004
eV/atom
Corrected total energy
-89.3264
eV
Raw total energy
-89.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.4528
Total magnetisation
-0.0051
μB

Additional Information

Prototype ID

AB3_262_spg204

Decomposition

TcSb2 Sb

Computed at

2025-01-10 08:56:45

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: agm077779753).

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 agm077779753
data_agm077779753
_cell_length_a     8.22226
_cell_length_b     8.22226
_cell_length_c     8.22226
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       427.90953
_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 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Tc4 Tc 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.49054 0.33391 0.15662 1.00000
  Sb2 Sb 0.50946 0.66609 0.84338 1.00000
  Sb3 Sb 0.17729 0.33391 0.84338 1.00000
  Sb4 Sb 0.82271 0.66609 0.15662 1.00000
  Sb5 Sb 0.15662 0.49054 0.33391 1.00000
  Sb6 Sb 0.84338 0.50946 0.66609 1.00000
  Sb7 Sb 0.84338 0.17729 0.33391 1.00000
  Sb8 Sb 0.15662 0.82271 0.66609 1.00000
  Sb9 Sb 0.33391 0.15662 0.49054 1.00000
  Sb10 Sb 0.66609 0.84338 0.50946 1.00000
  Sb11 Sb 0.33391 0.84338 0.17729 1.00000
  Sb12 Sb 0.66609 0.15662 0.82271 1.00000
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