Navigation

HEAS Data Platform · Materials Science Database

Li(Dy2In)2

Alexandria ALEX

Alex-ID: agm003448564 · Space group: P2_1/m (#11)

Basic Information

Formula
Li(Dy2In)2
Alex-ID
agm003448564
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.31
ų
Cell a
7.0409
Å
Cell b
6.5723
Å
Cell c
9.4481
Å
α angle
90.00
°
β angle
116.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Dy2In)2
Li
2.00 · 14.3%
Dy
8.00 · 57.1%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-53.5777
eV
Raw total energy
-53.5777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2807
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Li2DyIn Dy2In Dy

Computed at

2022-02-28 20:21:06.874426

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: agm003448564).

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 agm003448564
data_agm003448564
_cell_length_a     7.04088
_cell_length_b     6.57233
_cell_length_c     9.44810
_cell_angle_alpha  90.00000
_cell_angle_beta   116.49098
_cell_angle_gamma  90.00000
_cell_volume       391.30583
_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 0.22191 0.75000 0.25766 1.00000
  Li2 Li 0.77809 0.25000 0.74234 1.00000
  Dy1 Dy 0.54490 0.49329 0.21860 1.00000
  Dy2 Dy 0.04405 0.75000 0.86112 1.00000
  Dy3 Dy 0.95595 0.25000 0.13888 1.00000
  Dy4 Dy 0.54490 0.00671 0.21860 1.00000
  Dy5 Dy 0.97519 0.25000 0.53296 1.00000
  Dy6 Dy 0.45510 0.99329 0.78140 1.00000
  Dy7 Dy 0.45510 0.50671 0.78140 1.00000
  Dy8 Dy 0.02481 0.75000 0.46704 1.00000
  In1 In 0.80242 0.75000 0.07671 1.00000
  In2 In 0.19758 0.25000 0.92329 1.00000
  In3 In 0.39344 0.25000 0.46171 1.00000
  In4 In 0.60656 0.75000 0.53829 1.00000
Get direct link