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TcAgSe2

Alexandria ALEX

Alex-ID: agm003144308 · Space group: Cm (#8)

Basic Information

Formula
TcAgSe2
Alex-ID
agm003144308
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.15
ų
Cell a
6.6927
Å
Cell b
8.7186
Å
Cell c
3.5991
Å
α angle
78.12
°
β angle
90.01
°
γ angle
67.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAgSe2
Ag
2.00 · 25.0%
Tc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-41.3560
eV
Raw total energy
-41.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
3.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2838_spg8

Decomposition

Ag TcSe2

Computed at

2023-03-26 19:06:53.717049

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: agm003144308).

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 agm003144308
data_agm003144308
_cell_length_a     6.69273
_cell_length_b     8.71857
_cell_length_c     3.59913
_cell_angle_alpha  78.11670
_cell_angle_beta   90.01422
_cell_angle_gamma  67.50872
_cell_volume       189.15387
_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
  Ag1 Ag 0.69049 0.20675 0.77323 1.00000
  Ag2 Ag 0.62041 0.71186 0.52145 1.00000
  Tc1 Tc 0.35097 0.03624 0.85890 1.00000
  Tc2 Tc 0.03908 0.24468 0.25475 1.00000
  Se1 Se 0.20388 0.34603 0.70427 1.00000
  Se2 Se 0.17887 0.93658 0.40854 1.00000
  Se3 Se 0.66781 0.45866 0.14791 1.00000
  Se4 Se 0.74448 0.88848 0.93323 1.00000
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