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Ta2PtS2

Alexandria ALEX

Alex-ID: agm003011850 · Space group: P4/mbm (#127)

Basic Information

Formula
Ta2PtS2
Alex-ID
agm003011850
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
159.26
ų
Cell a
7.1811
Å
Cell b
7.1811
Å
Cell c
3.0883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2PtS2
S
4.00 · 40.0%
Pt
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5732
eV/atom
Formation energy
-0.6317
eV/atom
Corrected total energy
-82.4134
eV
Raw total energy
-79.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TaPt Ta5S8 TaPt2

Computed at

2016-12-05 02:12:59

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: agm003011850).

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 agm003011850
data_agm003011850
_cell_length_a     7.18111
_cell_length_b     7.18111
_cell_length_c     3.08831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.25898
_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
  S1 S 0.13826 0.63826 0.50000 1.00000
  S2 S 0.63826 0.86174 0.50000 1.00000
  S3 S 0.86174 0.36174 0.50000 1.00000
  S4 S 0.36174 0.13826 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.35020 0.85020 0.00000 1.00000
  Ta2 Ta 0.85020 0.64980 0.00000 1.00000
  Ta3 Ta 0.64980 0.14980 0.00000 1.00000
  Ta4 Ta 0.14980 0.35020 0.00000 1.00000
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