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YTm2(AgS2)3

Alexandria ALEX

Alex-ID: agm023072452 · Space group: C2/m (#12)

Basic Information

Formula
YTm2(AgS2)3
Alex-ID
agm023072452
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.93
ų
Cell a
7.9097
Å
Cell b
7.9097
Å
Cell c
11.8902
Å
α angle
61.66
°
β angle
118.34
°
γ angle
150.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2(AgS2)3
Y
1.00 · 8.3%
Tm
2.00 · 16.7%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.6452
eV/atom
Corrected total energy
-68.4667
eV
Raw total energy
-64.4859
eV

Electronic Structure

Indirect band gap
2.0586
eV
Direct band gap
2.1688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_93_spg12

Decomposition

TmAgS2 YAgS2

Computed at

2024-10-28 18:11:49

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: agm023072452).

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 agm023072452
data_agm023072452
_cell_length_a     7.90969
_cell_length_b     7.90969
_cell_length_c     11.89020
_cell_angle_alpha  61.65783
_cell_angle_beta   118.34217
_cell_angle_gamma  150.41640
_cell_volume       319.93424
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83260 0.16740 0.66518 1.00000
  Tm2 Tm 0.16740 0.83260 0.33482 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.83516 0.16484 0.17110 1.00000
  Ag3 Ag 0.16484 0.83516 0.82890 1.00000
  S1 S 0.30606 0.69394 0.79803 1.00000
  S2 S 0.64099 0.35901 0.46791 1.00000
  S3 S 0.69394 0.30606 0.20197 1.00000
  S4 S 0.97555 0.02445 0.13848 1.00000
  S5 S 0.02445 0.97555 0.86152 1.00000
  S6 S 0.35901 0.64099 0.53209 1.00000
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