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Dy2MgS

Alexandria ALEX

Alex-ID: agm005114142 · Space group: R3m (#160)

Basic Information

Formula
Dy2MgS
Alex-ID
agm005114142
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
104.32
ų
Cell a
3.7509
Å
Cell b
3.7509
Å
Cell c
8.8312
Å
α angle
77.74
°
β angle
77.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgS
Dy
2.00 · 50.0%
Mg
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-1.0949
eV/atom
Corrected total energy
-19.3093
eV
Raw total energy
-18.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
3.9342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Dy6S5 DyMg3 DyMg

Computed at

2022-07-06 17:53:35.525820

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: agm005114142).

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 agm005114142
data_agm005114142
_cell_length_a     3.75094
_cell_length_b     3.75094
_cell_length_c     8.83121
_cell_angle_alpha  77.73880
_cell_angle_beta   77.73880
_cell_angle_gamma  60.00000
_cell_volume       104.31924
_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 0.06294 0.06294 0.81118 1.00000
  Dy2 Dy 0.27020 0.27020 0.18941 1.00000
  Mg1 Mg 0.49968 0.49968 0.50097 1.00000
  S1 S 0.66718 0.66718 0.99845 1.00000
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