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YTm(AlS3)2

Alexandria ALEX

Alex-ID: agm004972088 · Space group: R-3 (#148)

Basic Information

Formula
YTm(AlS3)2
Alex-ID
agm004972088
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
225.76
ų
Cell a
6.4035
Å
Cell b
6.4035
Å
Cell c
7.3542
Å
α angle
90.00
°
β angle
115.81
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm(AlS3)2
Y
1.00 · 10.0%
Tm
1.00 · 10.0%
Al
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-1.9169
eV/atom
Corrected total energy
-62.3594
eV
Raw total energy
-58.3786
eV

Electronic Structure

Indirect band gap
2.5395
eV
Direct band gap
2.8551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Y3AlS6 Al2S3 Tm2S3

Computed at

2022-07-17 15:48:13.833671

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: agm004972088).

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 agm004972088
data_agm004972088
_cell_length_a     6.40351
_cell_length_b     6.40346
_cell_length_c     7.35417
_cell_angle_alpha  90.00173
_cell_angle_beta   115.80707
_cell_angle_gamma  119.99909
_cell_volume       225.75944
_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 0.99665 0.49783 0.48038 1.00000
  Tm1 Tm 0.99660 0.99779 0.98028 1.00000
  Al1 Al 0.64914 0.82405 0.45913 1.00000
  Al2 Al 0.34392 0.17143 0.50130 1.00000
  S1 S 0.50987 0.93097 0.69815 1.00000
  S2 S 0.48333 0.06465 0.26235 1.00000
  S3 S 0.85881 0.79313 0.26235 1.00000
  S4 S 0.21178 0.41762 0.26237 1.00000
  S5 S 0.78121 0.57788 0.69811 1.00000
  S6 S 0.13426 0.20231 0.69810 1.00000
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