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YTm2(ScS2)3

Alexandria ALEX

Alex-ID: agm031400549 · Space group: C2/m (#12)

Basic Information

Formula
YTm2(ScS2)3
Alex-ID
agm031400549
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.78
ų
Cell a
8.4596
Å
Cell b
8.4596
Å
Cell c
7.5693
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2(ScS2)3
Y
1.00 · 8.3%
Tm
2.00 · 16.7%
Sc
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-2.2365
eV/atom
Corrected total energy
-86.0038
eV
Raw total energy
-82.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.5572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

YTm2S3 ScS

Computed at

2025-04-01 21:45:52

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: agm031400549).

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 agm031400549
data_agm031400549
_cell_length_a     8.45963
_cell_length_b     8.45963
_cell_length_c     7.56929
_cell_angle_alpha  77.03379
_cell_angle_beta   102.96621
_cell_angle_gamma  154.15774
_cell_volume       229.78205
_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 0.50000 1.00000
  Tm1 Tm 0.16346 0.83654 0.32902 1.00000
  Tm2 Tm 0.83654 0.16346 0.67098 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.83298 0.16702 0.16477 1.00000
  Sc3 Sc 0.16702 0.83298 0.83523 1.00000
  S1 S 0.66977 0.33023 0.59122 1.00000
  S2 S 0.33335 0.66665 0.92378 1.00000
  S3 S 0.33023 0.66977 0.40878 1.00000
  S4 S 0.00411 0.99589 0.76391 1.00000
  S5 S 0.99589 0.00411 0.23609 1.00000
  S6 S 0.66665 0.33335 0.07622 1.00000
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