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DyMgMoS4

Alexandria ALEX

Alex-ID: agm005221883 · Space group: Imma (#74)

Basic Information

Formula
DyMgMoS4
Alex-ID
agm005221883
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
315.80
ų
Cell a
7.6211
Å
Cell b
7.6211
Å
Cell c
7.6211
Å
α angle
119.67
°
β angle
119.11
°
γ angle
91.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMgMoS4
Dy
2.00 · 14.3%
Mg
2.00 · 14.3%
Mo
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-1.6027
eV/atom
Corrected total energy
-89.5163
eV
Raw total energy
-84.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1534
eV
DOS at Fermi level
0.9558
Total magnetisation
5.9327
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

Dy2S3 MgS Mo MoS2

Computed at

2023-05-06 17:39:56.962398

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: agm005221883).

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 agm005221883
data_agm005221883
_cell_length_a     7.62107
_cell_length_b     7.62107
_cell_length_c     7.62107
_cell_angle_alpha  119.67037
_cell_angle_beta   119.11374
_cell_angle_gamma  91.05692
_cell_volume       315.80036
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.62713 0.37713 0.25000 1.00000
  Mg2 Mg 0.37287 0.62287 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  S1 S 0.78535 0.25549 0.52986 1.00000
  S2 S 0.23633 0.74091 0.00458 1.00000
  S3 S 0.23633 0.23175 0.49542 1.00000
  S4 S 0.77437 0.74451 0.02986 1.00000
  S5 S 0.76367 0.76825 0.50458 1.00000
  S6 S 0.22563 0.25549 0.97014 1.00000
  S7 S 0.21465 0.74451 0.47014 1.00000
  S8 S 0.76367 0.25909 0.99542 1.00000
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