Navigation

HEAS Data Platform · Materials Science Database

Tm3S4Cl

Alexandria ALEX

Alex-ID: agm006100565 · Space group: Cc (#9)

Basic Information

Formula
Tm3S4Cl
Alex-ID
agm006100565
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
411.95
ų
Cell a
6.8046
Å
Cell b
7.5809
Å
Cell c
9.5993
Å
α angle
109.04
°
β angle
90.00
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3S4Cl
S
8.00 · 50.0%
Tm
6.00 · 37.5%
Cl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-2.4691
eV/atom
Corrected total energy
-101.8616
eV
Raw total energy
-96.5539
eV

Electronic Structure

Indirect band gap
2.3694
eV
Direct band gap
2.5507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

TmSCl Tm2S3

Computed at

2023-10-06 11:43:10.638691

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: agm006100565).

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 agm006100565
data_agm006100565
_cell_length_a     6.80461
_cell_length_b     7.58086
_cell_length_c     9.59932
_cell_angle_alpha  109.04444
_cell_angle_beta   90.00000
_cell_angle_gamma  116.66687
_cell_volume       411.95314
_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
  S1 S 0.26670 0.21014 0.93531 1.00000
  S2 S 0.94343 0.21014 0.43531 1.00000
  S3 S 0.55754 0.44095 0.64591 1.00000
  S4 S 0.88341 0.44095 0.14591 1.00000
  S5 S 0.10682 0.60251 0.84017 1.00000
  S6 S 0.49569 0.60251 0.34017 1.00000
  S7 S 0.05038 0.76286 0.52779 1.00000
  S8 S 0.71249 0.76286 0.02779 1.00000
  Tm1 Tm 0.67576 0.36956 0.88344 1.00000
  Tm2 Tm 0.69380 0.36956 0.38344 1.00000
  Tm3 Tm 0.28205 0.57541 0.58091 1.00000
  Tm4 Tm 0.29336 0.57541 0.08091 1.00000
  Tm5 Tm 0.92895 0.83641 0.79703 1.00000
  Tm6 Tm 0.90745 0.83641 0.29703 1.00000
  Cl1 Cl 0.64654 0.98191 0.73927 1.00000
  Cl2 Cl 0.33537 0.98191 0.23927 1.00000
Get direct link