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Tm2AgS6

Alexandria ALEX

Alex-ID: agm097389780 · Space group: P1 (#1)

Basic Information

Formula
Tm2AgS6
Alex-ID
agm097389780
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.80
ų
Cell a
4.5427
Å
Cell b
4.9009
Å
Cell c
8.8759
Å
α angle
96.44
°
β angle
85.71
°
γ angle
91.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AgS6
Tm
2.00 · 22.2%
Ag
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-1.3743
eV/atom
Corrected total energy
-48.9279
eV
Raw total energy
-44.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4293_spg1

Decomposition

AgS2 AgS9 Tm2S3

Computed at

2025-04-07 06:41:16

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: agm097389780).

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 agm097389780
data_agm097389780
_cell_length_a     4.54274
_cell_length_b     4.90088
_cell_length_c     8.87589
_cell_angle_alpha  96.43646
_cell_angle_beta   85.70747
_cell_angle_gamma  91.04269
_cell_volume       195.80188
_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 0.19020 0.99866 0.97533 1.00000
  Tm2 Tm 0.91663 0.09943 0.48164 1.00000
  Ag1 Ag 0.55553 0.55387 0.21880 1.00000
  S1 S 0.45956 0.49234 0.93610 1.00000
  S2 S 0.40814 0.32370 0.58219 1.00000
  S3 S 0.00781 0.58249 0.35975 1.00000
  S4 S 0.91101 0.47122 0.86815 1.00000
  S5 S 0.66311 0.04339 0.16644 1.00000
  S6 S 0.38800 0.93490 0.66160 1.00000
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