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TcAuSe2

Alexandria ALEX

Alex-ID: agm003144374 · Space group: C2/c (#15)

Basic Information

Formula
TcAuSe2
Alex-ID
agm003144374
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
179.24
ų
Cell a
5.2774
Å
Cell b
7.5315
Å
Cell c
7.5315
Å
α angle
41.13
°
β angle
98.36
°
γ angle
81.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAuSe2
Au
2.00 · 25.0%
Tc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3252
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-41.7332
eV
Raw total energy
-41.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4736
eV
DOS at Fermi level
0.9981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1344_spg2

Decomposition

Au TcSe2

Computed at

2015-10-10 02:16:56

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: agm003144374).

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 agm003144374
data_agm003144374
_cell_length_a     5.27745
_cell_length_b     7.53145
_cell_length_c     7.53145
_cell_angle_alpha  41.13147
_cell_angle_beta   98.36276
_cell_angle_gamma  81.63724
_cell_volume       179.24021
_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
  Au1 Au 0.75000 0.82363 0.32363 1.00000
  Au2 Au 0.25000 0.17637 0.67637 1.00000
  Tc1 Tc 0.75000 0.25077 0.75077 1.00000
  Tc2 Tc 0.25000 0.74923 0.24923 1.00000
  Se1 Se 0.10074 0.22522 0.03375 1.00000
  Se2 Se 0.39926 0.53375 0.72522 1.00000
  Se3 Se 0.89926 0.77478 0.96625 1.00000
  Se4 Se 0.60074 0.46625 0.27478 1.00000
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