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Li3DyAs2

Alexandria ALEX

Alex-ID: agm005873418 · Space group: C2/m (#12)

Basic Information

Formula
Li3DyAs2
Alex-ID
agm005873418
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.92
ų
Cell a
4.0182
Å
Cell b
8.3759
Å
Cell c
10.1048
Å
α angle
100.82
°
β angle
90.00
°
γ angle
103.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3DyAs2
Li
9.00 · 50.0%
Dy
3.00 · 16.7%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.8952
eV/atom
Corrected total energy
-75.0471
eV
Raw total energy
-75.0471
eV

Electronic Structure

Indirect band gap
0.3134
eV
Direct band gap
0.4450
eV
DOS at Fermi level
0.2872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Li3DyAs2

Computed at

2023-08-22 08:29:56.013151

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: agm005873418).

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 agm005873418
data_agm005873418
_cell_length_a     4.01820
_cell_length_b     8.37594
_cell_length_c     10.10477
_cell_angle_alpha  100.82262
_cell_angle_beta   90.00000
_cell_angle_gamma  103.87861
_cell_volume       323.92478
_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 0.04910 0.09819 0.33962 1.00000
  Li2 Li 0.95090 0.90181 0.66038 1.00000
  Li3 Li 0.20940 0.41880 0.40844 1.00000
  Li4 Li 0.79060 0.58120 0.59156 1.00000
  Li5 Li 0.62257 0.24514 0.23232 1.00000
  Li6 Li 0.37743 0.75486 0.76768 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.31741 0.63483 0.00931 1.00000
  Li9 Li 0.68259 0.36517 0.99069 1.00000
  Dy1 Dy 0.16551 0.33101 0.71943 1.00000
  Dy2 Dy 0.83449 0.66899 0.28057 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  As1 As 0.19484 0.38969 0.15071 1.00000
  As2 As 0.80516 0.61031 0.84929 1.00000
  As3 As 0.45498 0.90996 0.18902 1.00000
  As4 As 0.54502 0.09004 0.81098 1.00000
  As5 As 0.35759 0.71517 0.50271 1.00000
  As6 As 0.64241 0.28483 0.49729 1.00000
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