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Ac2DyS3

Alexandria ALEX

Alex-ID: agm005690946 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2DyS3
Alex-ID
agm005690946
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.12
ų
Cell a
4.2037
Å
Cell b
4.2037
Å
Cell c
9.3212
Å
α angle
103.03
°
β angle
103.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2DyS3
Ac
2.00 · 33.3%
Dy
1.00 · 16.7%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-2.2612
eV/atom
Corrected total energy
-38.7703
eV
Raw total energy
-36.7799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

DyS AcS

Computed at

2023-08-25 03:42:44.577768

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: agm005690946).

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 agm005690946
data_agm005690946
_cell_length_a     4.20371
_cell_length_b     4.20371
_cell_length_c     9.32123
_cell_angle_alpha  103.02691
_cell_angle_beta   103.02711
_cell_angle_gamma  90.02130
_cell_volume       156.12039
_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
  Ac1 Ac 0.10236 0.10365 0.21006 1.00000
  Ac2 Ac 0.76625 0.76756 0.53786 1.00000
  Dy1 Dy 0.43408 0.43586 0.87396 1.00000
  S1 S 0.93406 0.93587 0.87396 1.00000
  S2 S 0.27723 0.27852 0.55981 1.00000
  S3 S 0.59138 0.59266 0.18810 1.00000
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