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TmPb2S3

Alexandria ALEX

Alex-ID: agm003418372 · Space group: Immm (#71)

Basic Information

Formula
TmPb2S3
Alex-ID
agm003418372
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.49
ų
Cell a
5.7397
Å
Cell b
7.6182
Å
Cell c
7.9398
Å
α angle
104.08
°
β angle
111.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPb2S3
Tm
2.00 · 16.7%
Pb
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-1.3482
eV/atom
Corrected total energy
-64.7197
eV
Raw total energy
-60.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Tm2S3 PbS Pb

Computed at

2022-02-15 00:10:01.739872

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: agm003418372).

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 agm003418372
data_agm003418372
_cell_length_a     5.73973
_cell_length_b     7.61820
_cell_length_c     7.93984
_cell_angle_alpha  104.08346
_cell_angle_beta   111.18935
_cell_angle_gamma  90.00000
_cell_volume       312.48992
_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
  Tm1 Tm 0.00102 0.75000 0.00000 1.00000
  Tm2 Tm 0.99898 0.25000 1.00000 1.00000
  Pb1 Pb 0.66234 0.58188 0.32468 1.00000
  Pb2 Pb 0.66234 0.08188 0.32468 1.00000
  Pb3 Pb 0.33766 0.91812 0.67532 1.00000
  Pb4 Pb 0.33766 0.41812 0.67532 1.00000
  S1 S 0.49989 0.25000 0.00000 1.00000
  S2 S 0.50011 0.75000 1.00000 1.00000
  S3 S 0.13145 0.06665 0.26291 1.00000
  S4 S 0.86854 0.43335 0.73709 1.00000
  S5 S 0.13146 0.56665 0.26291 1.00000
  S6 S 0.86855 0.93335 0.73709 1.00000
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