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Dy10(GaS)3

Alexandria ALEX

Alex-ID: agm008463548 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Dy10(GaS)3
Alex-ID
agm008463548
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
383.37
ų
Cell a
8.4471
Å
Cell b
8.4471
Å
Cell c
6.2039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10(GaS)3
Dy
10.00 · 62.5%
Ga
3.00 · 18.8%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.9739
eV/atom
Corrected total energy
-83.0894
eV
Raw total energy
-81.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6996
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C10_27_spg189

Decomposition

Dy6GaS4 Dy3Ga2 Dy

Computed at

2024-05-10 16:44:26.882334

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: agm008463548).

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 agm008463548
data_agm008463548
_cell_length_a     8.44710
_cell_length_b     8.44710
_cell_length_c     6.20393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       383.36520
_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 0.66667 0.33333 0.25154 1.00000
  Dy2 Dy 0.33333 0.66667 0.25154 1.00000
  Dy3 Dy 0.33333 0.66667 0.74846 1.00000
  Dy4 Dy 0.66667 0.33333 0.74846 1.00000
  Dy5 Dy 0.24209 0.00000 0.00000 1.00000
  Dy6 Dy 0.00000 0.24209 0.00000 1.00000
  Dy7 Dy 0.75791 0.75791 0.00000 1.00000
  Dy8 Dy 0.75472 0.00000 0.50000 1.00000
  Dy9 Dy 0.00000 0.75472 0.50000 1.00000
  Dy10 Dy 0.24528 0.24528 0.50000 1.00000
  Ga1 Ga 0.60609 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.60609 0.00000 1.00000
  Ga3 Ga 0.39391 0.39391 0.00000 1.00000
  S1 S 0.37577 0.00000 0.50000 1.00000
  S2 S 0.00000 0.37577 0.50000 1.00000
  S3 S 0.62423 0.62423 0.50000 1.00000
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