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YEr(ScS2)2

Alexandria ALEX

Alex-ID: agm004816319 · Space group: P2/m (#10)

Basic Information

Formula
YEr(ScS2)2
Alex-ID
agm004816319
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
154.40
ų
Cell a
3.7713
Å
Cell b
6.5805
Å
Cell c
6.5889
Å
α angle
70.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(ScS2)2
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Sc
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.2443
eV/atom
Corrected total energy
-58.1529
eV
Raw total energy
-55.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
5.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

YEr4S5 Y4ErS5 ScS

Computed at

2023-01-31 00:32:00.155333

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: agm004816319).

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 agm004816319
data_agm004816319
_cell_length_a     3.77129
_cell_length_b     6.58052
_cell_length_c     6.58892
_cell_angle_alpha  70.78146
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       154.40473
_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 1.00000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.76554 0.74245 1.00000
  S2 S 1.00000 0.23446 0.25755 1.00000
  S3 S 0.50000 0.76377 0.24765 1.00000
  S4 S 0.50000 0.23623 0.75235 1.00000
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