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TcPSe2

Alexandria ALEX

Alex-ID: agm002874686 · Space group: I-42d (#122)

Basic Information

Formula
TcPSe2
Alex-ID
agm002874686
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.67
ų
Cell a
6.2003
Å
Cell b
6.2003
Å
Cell c
6.4461
Å
α angle
61.25
°
β angle
61.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPSe2
P
2.00 · 25.0%
Tc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8853
eV/atom
Formation energy
0.4656
eV/atom
Corrected total energy
-41.7894
eV
Raw total energy
-41.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
2.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

TcP4 PSe TcSe2

Computed at

2015-03-25 16:15:42

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: agm002874686).

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 agm002874686
data_agm002874686
_cell_length_a     6.20032
_cell_length_b     6.20032
_cell_length_c     6.44608
_cell_angle_alpha  61.25341
_cell_angle_beta   61.25341
_cell_angle_gamma  90.00000
_cell_volume       181.66543
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.65127 0.12500 0.25000 1.00000
  Se2 Se 0.09873 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.34873 0.75000 1.00000
  Se4 Se 0.87500 0.90127 0.75000 1.00000
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