Y2MgS4

Alexandria ALEX

Alex-ID: agm005236523 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y2MgS4

Alex-ID

agm005236523

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

740.71

Å³

Cell a

7.3629

Cell b

8.7798

Cell c

11.7218

α angle

99.86

β angle

96.46

γ angle

91.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2MgS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1818

eV/atom

Formation energy

-2.1012

eV/atom

Corrected total energy

-182.9555

Raw total energy

-172.3401

Electronic Structure

Indirect band gap

2.0730

Direct band gap

2.0845

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_347_spg2

Decomposition

Y2S3 MgS

Computed at

2023-05-11 19:12:22.418363

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: agm005236523).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005236523
data_agm005236523
_cell_length_a     7.36288
_cell_length_b     8.77980
_cell_length_c     11.72183
_cell_angle_alpha  99.85523
_cell_angle_beta   96.45840
_cell_angle_gamma  91.98655
_cell_volume       740.70725
_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 0.86278 0.29394 0.65387 1.00000
  Y2 Y 0.13722 0.70606 0.34613 1.00000
  Y3 Y 0.74954 0.12313 0.99586 1.00000
  Y4 Y 0.25046 0.87687 0.00414 1.00000
  Y5 Y 0.62920 0.44476 0.32981 1.00000
  Y6 Y 0.37080 0.55524 0.67019 1.00000
  Y7 Y 0.64123 0.97688 0.35609 1.00000
  Y8 Y 0.35877 0.02312 0.64391 1.00000
  Mg1 Mg 0.86327 0.79273 0.68976 1.00000
  Mg2 Mg 0.13673 0.20727 0.31024 1.00000
  Mg3 Mg 0.75987 0.59299 0.98665 1.00000
  Mg4 Mg 0.24013 0.40701 0.01335 1.00000
  S1 S 0.89944 0.35110 0.88147 1.00000
  S2 S 0.10056 0.64890 0.11853 1.00000
  S3 S 0.88698 0.83551 0.89845 1.00000
  S4 S 0.11302 0.16449 0.10155 1.00000
  S5 S 0.84724 0.23654 0.40005 1.00000
  S6 S 0.15276 0.76346 0.59995 1.00000
  S7 S 0.78971 0.71562 0.35956 1.00000
  S8 S 0.21029 0.28438 0.64044 1.00000
  S9 S 0.70712 0.00692 0.60653 1.00000
  S10 S 0.29288 0.99308 0.39347 1.00000
  S11 S 0.69866 0.54236 0.60319 1.00000
  S12 S 0.30134 0.45764 0.39681 1.00000
  S13 S 0.58674 0.95079 0.13310 1.00000
  S14 S 0.41326 0.04921 0.86690 1.00000
  S15 S 0.59309 0.39659 0.10244 1.00000
  S16 S 0.40691 0.60341 0.89756 1.00000

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