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PaTi2(AgS3)2

Alexandria ALEX

Alex-ID: agm004580321 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PaTi2(AgS3)2
Alex-ID
agm004580321
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.11
ų
Cell a
6.3455
Å
Cell b
6.3455
Å
Cell c
6.7635
Å
α angle
91.54
°
β angle
91.54
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTi2(AgS3)2
Pa
1.00 · 9.1%
Ti
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-1.4192
eV/atom
Corrected total energy
-71.3669
eV
Raw total energy
-67.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
4.7361
Total magnetisation
2.8132
μB

Additional Information

Prototype ID

AB2C2D6_715_spg12

Decomposition

Ti6AgS12 Pa2TiS6 Ag

Computed at

2022-06-25 02:35:24.300626

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: agm004580321).

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 agm004580321
data_agm004580321
_cell_length_a     6.34552
_cell_length_b     6.34552
_cell_length_c     6.76354
_cell_angle_alpha  91.53775
_cell_angle_beta   91.53775
_cell_angle_gamma  118.89223
_cell_volume       238.10757
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.34681 0.65319 0.50000 1.00000
  Ti2 Ti 0.65319 0.34681 0.50000 1.00000
  Ag1 Ag 0.86827 0.13173 0.00000 1.00000
  Ag2 Ag 0.13173 0.86827 0.00000 1.00000
  S1 S 0.66548 0.66548 0.71881 1.00000
  S2 S 0.01102 0.37301 0.70691 1.00000
  S3 S 0.33452 0.33452 0.28119 1.00000
  S4 S 0.37301 0.01102 0.70691 1.00000
  S5 S 0.98898 0.62699 0.29309 1.00000
  S6 S 0.62699 0.98898 0.29309 1.00000
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