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Tm6AgSe3S2

Alexandria ALEX

Alex-ID: agm004635605 · Space group: C2/m (#12)

Basic Information

Formula
Tm6AgSe3S2
Alex-ID
agm004635605
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.97
ų
Cell a
6.9020
Å
Cell b
6.9020
Å
Cell c
6.9210
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AgSe3S2
Tm
6.00 · 50.0%
Ag
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.6204
eV/atom
Corrected total energy
-67.8516
eV
Raw total energy
-66.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TmSe Tm2SeS TmAg

Computed at

2022-06-29 22:03:38.636415

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: agm004635605).

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 agm004635605
data_agm004635605
_cell_length_a     6.90205
_cell_length_b     6.90205
_cell_length_c     6.92100
_cell_angle_alpha  99.61202
_cell_angle_beta   99.61202
_cell_angle_gamma  120.05393
_cell_volume       268.96633
_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 0.92223 0.57780 0.76204 1.00000
  Tm2 Tm 0.73583 0.73583 0.23749 1.00000
  Tm3 Tm 0.07777 0.42220 0.23796 1.00000
  Tm4 Tm 0.57780 0.92223 0.76204 1.00000
  Tm5 Tm 0.26417 0.26417 0.76251 1.00000
  Tm6 Tm 0.42220 0.07777 0.23796 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16587 0.83413 0.50000 1.00000
  Se2 Se 0.83413 0.16587 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33418 0.66582 0.00000 1.00000
  S2 S 0.66582 0.33418 0.00000 1.00000
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