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TcSbSe

Alexandria ALEX

Alex-ID: agm005653850 · Space group: Fdd2 (#43)

Basic Information

Formula
TcSbSe
Alex-ID
agm005653850
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
246.52
ų
Cell a
6.6752
Å
Cell b
6.6752
Å
Cell c
7.2989
Å
α angle
102.26
°
β angle
102.26
°
γ angle
122.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSbSe
Tc
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-74.2380
eV
Raw total energy
-74.2380
eV

Electronic Structure

Indirect band gap
0.2749
eV
Direct band gap
0.4754
eV
DOS at Fermi level
-0.0946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11116_spg43

Decomposition

TcSb2 TcSe2

Computed at

2023-06-18 10:48:38.897114

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: agm005653850).

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 agm005653850
data_agm005653850
_cell_length_a     6.67523
_cell_length_b     6.67524
_cell_length_c     7.29893
_cell_angle_alpha  102.25510
_cell_angle_beta   102.25509
_cell_angle_gamma  122.39858
_cell_volume       246.51505
_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 0.94683 0.95991 0.48369 1.00000
  Tc2 Tc 0.21315 0.72623 0.01631 1.00000
  Tc3 Tc 0.47623 0.46315 0.51631 1.00000
  Tc4 Tc 0.70991 0.19683 0.98369 1.00000
  Sb1 Sb 0.12901 0.45223 0.65073 1.00000
  Sb2 Sb 0.20223 0.37901 0.15073 1.00000
  Sb3 Sb 0.22827 0.05149 0.84927 1.00000
  Sb4 Sb 0.80149 0.47827 0.34927 1.00000
  Se1 Se 0.67960 0.88514 0.14060 1.00000
  Se2 Se 0.28901 0.99455 0.35940 1.00000
  Se3 Se 0.63514 0.92960 0.64060 1.00000
  Se4 Se 0.74455 0.53901 0.85940 1.00000
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