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TiCu12Sn(PS8)2

Alexandria ALEX

Alex-ID: agm011102906 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
TiCu12Sn(PS8)2
Alex-ID
agm011102906
Elements
5
Sites
32
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
589.10
ų
Cell a
9.1470
Å
Cell b
9.1470
Å
Cell c
9.1470
Å
α angle
109.72
°
β angle
109.72
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu12Sn(PS8)2
Ti
1.00 · 3.1%
Cu
12.00 · 37.5%
Sn
1.00 · 3.1%
P
2.00 · 6.3%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.6628
eV/atom
Corrected total energy
-159.8843
eV
Raw total energy
-149.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
24.2522
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D12E16_0_spg121

Decomposition

TiCu3S4 TiCu12P3S16 Cu3SnS4

Computed at

2025-01-01 03:06:11

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: agm011102906).

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 agm011102906
data_agm011102906
_cell_length_a     9.14698
_cell_length_b     9.14698
_cell_length_c     9.14698
_cell_angle_alpha  109.71923
_cell_angle_beta   109.71923
_cell_angle_gamma  108.97634
_cell_volume       589.09705
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.74854 0.74854 0.49010 1.00000
  Cu2 Cu 0.75071 0.00715 0.25761 1.00000
  Cu3 Cu 0.00715 0.75071 0.25761 1.00000
  Cu4 Cu 0.74156 0.25146 0.00000 1.00000
  Cu5 Cu 0.25046 0.99285 0.74355 1.00000
  Cu6 Cu 0.50690 0.24929 0.25645 1.00000
  Cu7 Cu 0.25844 0.25844 0.50990 1.00000
  Cu8 Cu 0.74954 0.49310 0.74239 1.00000
  Cu9 Cu 0.49310 0.74954 0.74239 1.00000
  Cu10 Cu 0.25146 0.74156 0.00000 1.00000
  Cu11 Cu 0.24929 0.50690 0.25645 1.00000
  Cu12 Cu 0.99285 0.25046 0.74355 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  S1 S 0.99974 0.99974 0.73106 1.00000
  S2 S 0.00234 0.26858 0.50100 1.00000
  S3 S 0.26858 0.00234 0.50100 1.00000
  S4 S 0.73132 0.00026 0.00000 1.00000
  S5 S 0.23242 0.73142 0.73376 1.00000
  S6 S 0.49866 0.99766 0.26624 1.00000
  S7 S 0.26868 0.26868 0.26894 1.00000
  S8 S 0.76758 0.50134 0.49900 1.00000
  S9 S 0.50134 0.76758 0.49900 1.00000
  S10 S 0.00026 0.73132 0.00000 1.00000
  S11 S 0.99766 0.49866 0.26624 1.00000
  S12 S 0.73142 0.23242 0.73376 1.00000
  S13 S 0.75491 0.75491 0.24658 1.00000
  S14 S 0.49168 0.24509 0.00000 1.00000
  S15 S 0.50832 0.50832 0.75342 1.00000
  S16 S 0.24509 0.49168 0.00000 1.00000
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