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Y(MgS2)2

Alexandria ALEX

Alex-ID: agm096436682 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Y(MgS2)2
Alex-ID
agm096436682
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
155.80
ų
Cell a
6.2323
Å
Cell b
3.7574
Å
Cell c
6.6569
Å
α angle
90.00
°
β angle
91.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(MgS2)2
Y
1.00 · 14.3%
Mg
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2240
eV/atom
Formation energy
-1.7157
eV/atom
Corrected total energy
-38.1717
eV
Raw total energy
-35.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Y2S3 MgS2 MgS

Computed at

2025-04-10 21:38:11

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: agm096436682).

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 agm096436682
data_agm096436682
_cell_length_a     6.23233
_cell_length_b     3.75743
_cell_length_c     6.65687
_cell_angle_alpha  90.00000
_cell_angle_beta   91.95912
_cell_angle_gamma  90.00000
_cell_volume       155.79637
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  S1 S 0.16338 0.50000 0.24605 1.00000
  S2 S 0.67495 0.00000 0.21386 1.00000
  S3 S 0.32505 0.00000 0.78614 1.00000
  S4 S 0.83662 0.50000 0.75395 1.00000
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