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Tm4SiPS2

Alexandria ALEX

Alex-ID: agm004814865 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tm4SiPS2
Alex-ID
agm004814865
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.21
ų
Cell a
3.9415
Å
Cell b
6.8192
Å
Cell c
6.8342
Å
α angle
70.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4SiPS2
Tm
4.00 · 50.0%
Si
1.00 · 12.5%
P
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.7733
eV/atom
Corrected total energy
-51.1600
eV
Raw total energy
-49.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tm3P2S Tm4SiS3 TmSi

Computed at

2022-07-20 20:22:11.027263

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: agm004814865).

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 agm004814865
data_agm004814865
_cell_length_a     3.94150
_cell_length_b     6.81922
_cell_length_c     6.83416
_cell_angle_alpha  70.55323
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       173.20904
_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 0.00000 0.74161 0.75279 1.00000
  Tm2 Tm 1.00000 0.25839 0.24721 1.00000
  Tm3 Tm 0.50000 0.74425 0.25141 1.00000
  Tm4 Tm 0.50000 0.25575 0.74859 1.00000
  Si1 Si 0.00000 0.49999 0.50000 1.00000
  P1 P 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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