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SiTcSe

Alexandria ALEX

Alex-ID: agm004020199 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SiTcSe
Alex-ID
agm004020199
Elements
3
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
52.63
ų
Cell a
4.8508
Å
Cell b
6.4541
Å
Cell c
6.4541
Å
α angle
152.98
°
β angle
144.07
°
γ angle
48.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcSe
Se
1.00 · 33.3%
Si
1.00 · 33.3%
Tc
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5758
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-19.1729
eV
Raw total energy
-19.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6994_spg8

Decomposition

Si7Tc4 TcSe2 SiSe2

Computed at

2023-02-27 10:00:51.616588

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: agm004020199).

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 agm004020199
data_agm004020199
_cell_length_a     4.85082
_cell_length_b     6.45411
_cell_length_c     6.45411
_cell_angle_alpha  152.98024
_cell_angle_beta   144.07086
_cell_angle_gamma  48.35472
_cell_volume       52.62611
_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
  Se1 Se 0.06926 0.99925 0.07002 1.00000
  Si1 Si 0.27990 0.28137 0.99853 1.00000
  Tc1 Tc 0.65084 0.71938 0.93146 1.00000
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