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Y2MgS4

Alexandria ALEX

Alex-ID: agm005285894 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y2MgS4
Alex-ID
agm005285894
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
700.44
ų
Cell a
6.5457
Å
Cell b
7.9152
Å
Cell c
13.5192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgS4
Y
8.00 · 28.6%
Mg
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-2.2588
eV/atom
Corrected total energy
-187.3687
eV
Raw total energy
-176.7533
eV

Electronic Structure

Indirect band gap
2.4644
eV
Direct band gap
2.4644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_33_spg62

Decomposition

Y2S3 MgS

Computed at

2023-05-11 17:41:26.485720

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: agm005285894).

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 agm005285894
data_agm005285894
_cell_length_a     6.54573
_cell_length_b     7.91517
_cell_length_c     13.51923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       700.43863
_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 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.99328 0.75000 0.23148 1.00000
  Y6 Y 0.00672 0.25000 0.76852 1.00000
  Y7 Y 0.49328 0.25000 0.26852 1.00000
  Y8 Y 0.50672 0.75000 0.73148 1.00000
  Mg1 Mg 0.92042 0.25000 0.09589 1.00000
  Mg2 Mg 0.07958 0.75000 0.90411 1.00000
  Mg3 Mg 0.42042 0.75000 0.40411 1.00000
  Mg4 Mg 0.57958 0.25000 0.59589 1.00000
  S1 S 0.73678 0.00984 0.17022 1.00000
  S2 S 0.26322 0.99016 0.82978 1.00000
  S3 S 0.23678 0.99016 0.32978 1.00000
  S4 S 0.76322 0.00984 0.67022 1.00000
  S5 S 0.76322 0.49016 0.67022 1.00000
  S6 S 0.23678 0.50984 0.32978 1.00000
  S7 S 0.26322 0.50984 0.82978 1.00000
  S8 S 0.73678 0.49016 0.17022 1.00000
  S9 S 0.24460 0.75000 0.06939 1.00000
  S10 S 0.75540 0.25000 0.93061 1.00000
  S11 S 0.74460 0.25000 0.43061 1.00000
  S12 S 0.25540 0.75000 0.56939 1.00000
  S13 S 0.28704 0.25000 0.09056 1.00000
  S14 S 0.71296 0.75000 0.90944 1.00000
  S15 S 0.78704 0.75000 0.40944 1.00000
  S16 S 0.21296 0.25000 0.59056 1.00000
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