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YTh2S3

Alexandria ALEX

Alex-ID: agm005643265 · Space group: I4/mmm (#139)

Basic Information

Formula
YTh2S3
Alex-ID
agm005643265
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.58
ų
Cell a
4.0112
Å
Cell b
4.0112
Å
Cell c
8.9501
Å
α angle
102.94
°
β angle
102.95
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2S3
Y
1.00 · 16.7%
Th
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.2139
eV/atom
Corrected total energy
-46.9733
eV
Raw total energy
-44.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Y3Th2S5 YTh4S5

Computed at

2023-08-25 04:27:44.561864

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: agm005643265).

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 agm005643265
data_agm005643265
_cell_length_a     4.01115
_cell_length_b     4.01119
_cell_length_c     8.95011
_cell_angle_alpha  102.94389
_cell_angle_beta   102.94558
_cell_angle_gamma  90.02048
_cell_volume       136.58266
_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 0.43401 0.43600 0.87396 1.00000
  Th1 Th 0.10276 0.10399 0.21084 1.00000
  Th2 Th 0.76588 0.76712 0.53709 1.00000
  S1 S 0.93403 0.93597 0.87395 1.00000
  S2 S 0.27212 0.27331 0.54952 1.00000
  S3 S 0.59655 0.59774 0.19839 1.00000
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