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Tm(AgS3)2

Alexandria ALEX

Alex-ID: agm097095261 · Space group: P1 (#1)

Basic Information

Formula
Tm(AgS3)2
Alex-ID
agm097095261
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.52
ų
Cell a
4.2076
Å
Cell b
5.2264
Å
Cell c
9.3564
Å
α angle
108.76
°
β angle
91.47
°
γ angle
86.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(AgS3)2
Tm
1.00 · 11.1%
Ag
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.9184
eV/atom
Corrected total energy
-43.2047
eV
Raw total energy
-39.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3883_spg38

Decomposition

AgS2 AgS9 Tm2S3

Computed at

2025-04-08 14:47:08

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: agm097095261).

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 agm097095261
data_agm097095261
_cell_length_a     4.20764
_cell_length_b     5.22642
_cell_length_c     9.35639
_cell_angle_alpha  108.75979
_cell_angle_beta   91.46809
_cell_angle_gamma  86.81687
_cell_volume       194.51754
_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 0.52620 0.45315 0.69774 1.00000
  Ag1 Ag 0.12168 0.06758 0.89339 1.00000
  Ag2 Ag 0.01400 0.89824 0.17837 1.00000
  S1 S 0.45589 0.55913 0.26936 1.00000
  S2 S 0.15986 0.59576 0.47984 1.00000
  S3 S 0.64963 0.96488 0.72318 1.00000
  S4 S 0.49041 0.17673 0.13452 1.00000
  S5 S 0.04414 0.56189 0.89620 1.00000
  S6 S 0.03820 0.22264 0.47740 1.00000
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