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LiAc2DyS5

Alexandria ALEX

Alex-ID: agm005159189 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiAc2DyS5
Alex-ID
agm005159189
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
431.44
ų
Cell a
4.1415
Å
Cell b
8.7498
Å
Cell c
12.2541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2DyS5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Dy
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.3879
eV/atom
Corrected total energy
-113.7263
eV
Raw total energy
-107.0917
eV

Electronic Structure

Indirect band gap
1.1570
eV
Direct band gap
1.2836
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LiDyS2 Ac2S3

Computed at

2023-01-25 17:49:53.480579

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: agm005159189).

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 agm005159189
data_agm005159189
_cell_length_a     4.14148
_cell_length_b     8.74978
_cell_length_c     12.25412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68963
_cell_volume       431.43853
_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 0.51893 0.03785 0.97862 1.00000
  Li2 Li 0.48107 0.96215 0.47862 1.00000
  Ac1 Ac 0.87434 0.74867 0.80092 1.00000
  Ac2 Ac 0.10911 0.21823 0.68581 1.00000
  Ac3 Ac 0.12566 0.25133 0.30092 1.00000
  Ac4 Ac 0.89089 0.78177 0.18581 1.00000
  Dy1 Dy 0.80253 0.60506 0.50374 1.00000
  Dy2 Dy 0.19747 0.39494 0.00374 1.00000
  S1 S 0.36044 0.72088 0.99990 1.00000
  S2 S 0.69305 0.38609 0.85355 1.00000
  S3 S 0.50006 0.00011 0.78387 1.00000
  S4 S 0.28819 0.57637 0.65567 1.00000
  S5 S 0.95190 0.90381 0.56189 1.00000
  S6 S 0.63956 0.27912 0.49990 1.00000
  S7 S 0.30695 0.61391 0.35355 1.00000
  S8 S 0.49994 0.99989 0.28387 1.00000
  S9 S 0.71181 0.42363 0.15567 1.00000
  S10 S 0.04810 0.09619 0.06189 1.00000
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