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SmTm8S17

Alexandria ALEX

Alex-ID: agm008309735 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmTm8S17
Alex-ID
agm008309735
Elements
3
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
617.01
ų
Cell a
7.8213
Å
Cell b
7.8213
Å
Cell c
12.3172
Å
α angle
68.52
°
β angle
68.52
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm8S17
Sm
1.00 · 3.8%
Tm
8.00 · 30.8%
S
17.00 · 65.4%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-2.0852
eV/atom
Corrected total energy
-164.8762
eV
Raw total energy
-153.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
10.7573
Total magnetisation
0.7437
μB

Additional Information

Prototype ID

AB8C17_1_spg8

Decomposition

SmS2 TmS13 Tm2S3

Computed at

2024-06-01 22:55:52.117378

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: agm008309735).

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 agm008309735
data_agm008309735
_cell_length_a     7.82125
_cell_length_b     7.82125
_cell_length_c     12.31723
_cell_angle_alpha  68.52073
_cell_angle_beta   68.52073
_cell_angle_gamma  65.44540
_cell_volume       617.01298
_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
  Sm1 Sm 0.93872 0.93872 0.07298 1.00000
  Tm1 Tm 0.25434 0.25434 0.43917 1.00000
  Tm2 Tm 0.73792 0.73792 0.53459 1.00000
  Tm3 Tm 0.29773 0.78526 0.29697 1.00000
  Tm4 Tm 0.78526 0.29773 0.29697 1.00000
  Tm5 Tm 0.18177 0.69750 0.67553 1.00000
  Tm6 Tm 0.29899 0.29899 0.97772 1.00000
  Tm7 Tm 0.70975 0.70975 0.97664 1.00000
  Tm8 Tm 0.69750 0.18177 0.67553 1.00000
  S1 S 0.52439 0.52439 0.73050 1.00000
  S2 S 0.29081 0.29081 0.76411 1.00000
  S3 S 0.38251 0.86802 0.46117 1.00000
  S4 S 0.91118 0.31748 0.05322 1.00000
  S5 S 0.78811 0.78811 0.73157 1.00000
  S6 S 0.57578 0.13847 0.51114 1.00000
  S7 S 0.43887 0.43887 0.21531 1.00000
  S8 S 0.31748 0.91118 0.05322 1.00000
  S9 S 0.11882 0.11882 0.81919 1.00000
  S10 S 0.91744 0.91744 0.30657 1.00000
  S11 S 0.68608 0.68608 0.20611 1.00000
  S12 S 0.68108 0.09061 0.92530 1.00000
  S13 S 0.13847 0.57578 0.51114 1.00000
  S14 S 0.09061 0.68108 0.92530 1.00000
  S15 S 0.86802 0.38251 0.46117 1.00000
  S16 S 0.08955 0.08955 0.67029 1.00000
  S17 S 0.27883 0.27883 0.20855 1.00000
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