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TcPS2

Alexandria ALEX

Alex-ID: agm002124281 · Space group: P-1 (#2)

Basic Information

Formula
TcPS2
Alex-ID
agm002124281
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.38
ų
Cell a
4.3003
Å
Cell b
5.5712
Å
Cell c
8.0297
Å
α angle
72.99
°
β angle
86.20
°
γ angle
80.46
°

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
0.2535
eV/atom
Formation energy
-0.5803
eV/atom
Corrected total energy
-52.7040
eV
Raw total energy
-50.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.3401
Total magnetisation
0.8442
μB

Additional Information

Prototype ID

ABC2_689_spg2

Decomposition

P4S7 TcP4 TcS2

Computed at

2021-11-12 23:46:05.480106

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: agm002124281).

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 agm002124281
data_agm002124281
_cell_length_a     4.30029
_cell_length_b     5.57115
_cell_length_c     8.02974
_cell_angle_alpha  72.98909
_cell_angle_beta   86.20148
_cell_angle_gamma  80.46490
_cell_volume       181.38292
_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 0.08397 0.77856 0.94786 1.00000
  Tc2 Tc 0.91603 0.22144 0.05214 1.00000
  P1 P 0.36310 0.34979 0.11686 1.00000
  P2 P 0.63690 0.65021 0.88314 1.00000
  S1 S 0.02509 0.18858 0.77712 1.00000
  S2 S 0.97491 0.81142 0.22288 1.00000
  S3 S 0.62422 0.32790 0.31957 1.00000
  S4 S 0.37578 0.67210 0.68043 1.00000
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