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LiAcDyS3

Alexandria ALEX

Alex-ID: agm005035239 · Space group: P2_1/m (#11)

Basic Information

Formula
LiAcDyS3
Alex-ID
agm005035239
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.33
ų
Cell a
3.9754
Å
Cell b
8.3172
Å
Cell c
8.6835
Å
α angle
104.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcDyS3
Li
2.00 · 16.7%
Ac
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-2.1988
eV/atom
Corrected total energy
-72.4026
eV
Raw total energy
-68.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
4.9525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

LiDy3S4 LiAcS2 AcS

Computed at

2022-07-06 01:26:35.517903

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: agm005035239).

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 agm005035239
data_agm005035239
_cell_length_a     3.97540
_cell_length_b     8.31723
_cell_length_c     8.68347
_cell_angle_alpha  104.20780
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.33069
_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
  Li1 Li 0.25000 0.08893 0.58846 1.00000
  Li2 Li 0.75000 0.91107 0.41154 1.00000
  Ac1 Ac 0.25000 0.19140 0.22783 1.00000
  Ac2 Ac 0.75000 0.80860 0.77217 1.00000
  Dy1 Dy 0.25000 0.66446 0.15808 1.00000
  Dy2 Dy 0.75000 0.33554 0.84192 1.00000
  S1 S 0.75000 0.89534 0.13487 1.00000
  S2 S 0.25000 0.10466 0.86513 1.00000
  S3 S 0.25000 0.79070 0.48991 1.00000
  S4 S 0.75000 0.20930 0.51009 1.00000
  S5 S 0.75000 0.44105 0.17225 1.00000
  S6 S 0.25000 0.55895 0.82775 1.00000
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