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Ac5DyS6

Alexandria ALEX

Alex-ID: agm006124997 · Space group: C2/m (#12)

Basic Information

Formula
Ac5DyS6
Alex-ID
agm006124997
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.85
ų
Cell a
7.3481
Å
Cell b
7.3481
Å
Cell c
7.3575
Å
α angle
99.66
°
β angle
99.66
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5DyS6
Ac
5.00 · 41.7%
S
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.3176
eV/atom
Corrected total energy
-77.7218
eV
Raw total energy
-73.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

DyS AcS

Computed at

2023-09-09 14:14:03.446943

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: agm006124997).

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 agm006124997
data_agm006124997
_cell_length_a     7.34807
_cell_length_b     7.34807
_cell_length_c     7.35749
_cell_angle_alpha  99.66301
_cell_angle_beta   99.66302
_cell_angle_gamma  120.05753
_cell_volume       323.84874
_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 0.82858 0.17142 0.50000 1.00000
  Ac2 Ac 0.66572 0.33428 1.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.33428 0.66572 0.00000 1.00000
  Ac5 Ac 0.17142 0.82858 0.50000 1.00000
  S1 S 0.39426 0.07774 0.23587 1.00000
  S2 S 0.92226 0.60574 0.76413 1.00000
  S3 S 0.23454 0.23454 0.75697 1.00000
  S4 S 0.76546 0.76546 0.24303 1.00000
  S5 S 0.07774 0.39426 0.23587 1.00000
  S6 S 0.60574 0.92226 0.76413 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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