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Ti2Mn3PbS8

Alexandria ALEX

Alex-ID: agm011664545 · Space group: Cm (#8)

Basic Information

Formula
Ti2Mn3PbS8
Alex-ID
agm011664545
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.41
ų
Cell a
9.2627
Å
Cell b
9.2627
Å
Cell c
8.6833
Å
α angle
76.05
°
β angle
76.05
°
γ angle
21.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn3PbS8
Ti
2.00 · 14.3%
Mn
3.00 · 21.4%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-1.2114
eV/atom
Corrected total energy
-96.9862
eV
Raw total energy
-91.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
7.3383
Total magnetisation
11.6753
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

Ti3MnS6 Mn2S3 MnS PbS

Computed at

2024-04-24 12:19:05.825549

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: agm011664545).

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 agm011664545
data_agm011664545
_cell_length_a     9.26270
_cell_length_b     9.26270
_cell_length_c     8.68333
_cell_angle_alpha  76.04688
_cell_angle_beta   76.04688
_cell_angle_gamma  21.64643
_cell_volume       266.40750
_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 0.84438 0.84438 0.48200 1.00000
  Ti2 Ti 0.49567 0.49567 0.50011 1.00000
  Mn1 Mn 0.79357 0.79357 0.83219 1.00000
  Mn2 Mn 0.20471 0.20471 0.16981 1.00000
  Mn3 Mn 0.15201 0.15201 0.52523 1.00000
  Pb1 Pb 0.04254 0.04254 0.98333 1.00000
  S1 S 0.57789 0.57789 0.68901 1.00000
  S2 S 0.41321 0.41321 0.31210 1.00000
  S3 S 0.26024 0.26024 0.65724 1.00000
  S4 S 0.73429 0.73429 0.35384 1.00000
  S5 S 0.66381 0.66381 0.00281 1.00000
  S6 S 0.32450 0.32450 0.98996 1.00000
  S7 S 0.92174 0.92174 0.66683 1.00000
  S8 S 0.07144 0.07144 0.33554 1.00000
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