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Dy4GaS2Cl

Alexandria ALEX

Alex-ID: agm004860153 · Space group: P2/m (#10)

Basic Information

Formula
Dy4GaS2Cl
Alex-ID
agm004860153
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.86
ų
Cell a
3.8739
Å
Cell b
7.0150
Å
Cell c
7.0031
Å
α angle
71.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GaS2Cl
Dy
4.00 · 50.0%
Ga
1.00 · 12.5%
S
2.00 · 25.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.7154
eV/atom
Corrected total energy
-44.6760
eV
Raw total energy
-43.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
3.4451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy4GaS3 Dy6GaS4 Dy2SCl2 Dy3Ga2

Computed at

2022-07-19 13:28:41.318037

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: agm004860153).

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 agm004860153
data_agm004860153
_cell_length_a     3.87387
_cell_length_b     7.01498
_cell_length_c     7.00313
_cell_angle_alpha  71.86682
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       180.85914
_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 0.77167 0.72788 1.00000
  Dy2 Dy 1.00000 0.22833 0.27212 1.00000
  Dy3 Dy 0.50000 0.76482 0.25145 1.00000
  Dy4 Dy 0.50000 0.23518 0.74855 1.00000
  Ga1 Ga 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 1.00000 1.00000
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