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TcPS2

Alexandria ALEX

Alex-ID: agm002124282 · Space group: P-1 (#2)

Basic Information

Formula
TcPS2
Alex-ID
agm002124282
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.55
ų
Cell a
3.9369
Å
Cell b
5.5951
Å
Cell c
8.2836
Å
α angle
106.92
°
β angle
91.82
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPS2
Tc
2.00 · 25.0%
P
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
-0.5512
eV/atom
Corrected total energy
-52.4709
eV
Raw total energy
-49.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2229
eV
DOS at Fermi level
2.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3422_spg2

Decomposition

P4S7 TcP4 TcS2

Computed at

2021-11-12 23:39:27.234229

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: agm002124282).

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 agm002124282
data_agm002124282
_cell_length_a     3.93692
_cell_length_b     5.59506
_cell_length_c     8.28362
_cell_angle_alpha  106.92368
_cell_angle_beta   91.81960
_cell_angle_gamma  107.98292
_cell_volume       164.54655
_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 0.72796 0.21052 0.93059 1.00000
  Tc2 Tc 0.27204 0.78948 0.06941 1.00000
  P1 P 0.69510 0.58781 0.13176 1.00000
  P2 P 0.30490 0.41219 0.86824 1.00000
  S1 S 0.12987 0.88629 0.82107 1.00000
  S2 S 0.87013 0.11371 0.17893 1.00000
  S3 S 0.45378 0.67016 0.33899 1.00000
  S4 S 0.54622 0.32984 0.66101 1.00000
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