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YMgS3

Alexandria ALEX

Alex-ID: agm005507936 · Space group: C2/m (#12)

Basic Information

Formula
YMgS3
Alex-ID
agm005507936
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.99
ų
Cell a
6.9207
Å
Cell b
6.9207
Å
Cell c
6.7779
Å
α angle
73.82
°
β angle
73.82
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMgS3
Y
2.00 · 20.0%
Mg
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3468
eV/atom
Formation energy
-1.6627
eV/atom
Corrected total energy
-57.5072
eV
Raw total energy
-53.5264
eV

Electronic Structure

Indirect band gap
0.1787
eV
Direct band gap
0.4923
eV
DOS at Fermi level
0.2737
Total magnetisation
2.0179
μB

Additional Information

Prototype ID

ABC3_4419_spg12

Decomposition

Y2S3 MgS2 MgS

Computed at

2023-03-20 07:24:37.835898

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: agm005507936).

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 agm005507936
data_agm005507936
_cell_length_a     6.92067
_cell_length_b     6.92067
_cell_length_c     6.77787
_cell_angle_alpha  73.81981
_cell_angle_beta   73.81981
_cell_angle_gamma  111.98993
_cell_volume       260.98772
_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 0.78177 0.78177 0.25132 1.00000
  Y2 Y 0.21823 0.21823 0.74868 1.00000
  Mg1 Mg 0.66105 0.33895 0.00000 1.00000
  Mg2 Mg 0.33895 0.66105 0.00000 1.00000
  S1 S 0.92693 0.22884 0.14823 1.00000
  S2 S 0.07307 0.77116 0.85177 1.00000
  S3 S 0.77116 0.07307 0.85177 1.00000
  S4 S 0.22884 0.92693 0.14823 1.00000
  S5 S 0.58241 0.58241 0.70975 1.00000
  S6 S 0.41759 0.41759 0.29025 1.00000
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