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TiInPb2S5

Alexandria ALEX

Alex-ID: agm005149907 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TiInPb2S5
Alex-ID
agm005149907
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
432.92
ų
Cell a
3.8161
Å
Cell b
8.7252
Å
Cell c
13.3247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInPb2S5
Ti
2.00 · 11.1%
In
2.00 · 11.1%
Pb
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-1.0658
eV/atom
Corrected total energy
-96.6219
eV
Raw total energy
-89.9873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
6.6717
Total magnetisation
1.9618
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Ti4PbS8 InS In2S3 PbS

Computed at

2023-01-19 13:53:09.279265

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: agm005149907).

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 agm005149907
data_agm005149907
_cell_length_a     3.81606
_cell_length_b     8.72515
_cell_length_c     13.32468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63160
_cell_volume       432.91660
_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 0.78190 0.56381 0.53733 1.00000
  Ti2 Ti 0.21810 0.43619 0.03733 1.00000
  In1 In 0.55550 0.11101 0.93205 1.00000
  In2 In 0.44450 0.88899 0.43205 1.00000
  Pb1 Pb 0.85961 0.71921 0.80674 1.00000
  Pb2 Pb 0.10429 0.20859 0.65006 1.00000
  Pb3 Pb 0.14039 0.28079 0.30674 1.00000
  Pb4 Pb 0.89571 0.79141 0.15006 1.00000
  S1 S 0.35855 0.71710 0.00167 1.00000
  S2 S 0.70242 0.40483 0.91113 1.00000
  S3 S 0.48945 0.97890 0.77078 1.00000
  S4 S 0.27676 0.55352 0.66249 1.00000
  S5 S 0.94064 0.88128 0.55173 1.00000
  S6 S 0.64145 0.28290 0.50167 1.00000
  S7 S 0.29758 0.59517 0.41113 1.00000
  S8 S 0.51055 0.02110 0.27078 1.00000
  S9 S 0.72324 0.44648 0.16249 1.00000
  S10 S 0.05936 0.11872 0.05173 1.00000
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