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Li3DyPd2

Alexandria ALEX

Alex-ID: agm005808800 · Space group: C2/m (#12)

Basic Information

Formula
Li3DyPd2
Alex-ID
agm005808800
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.78
ų
Cell a
4.1361
Å
Cell b
7.1468
Å
Cell c
8.4374
Å
α angle
117.66
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3DyPd2
Li
6.00 · 50.0%
Dy
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-47.4126
eV
Raw total energy
-47.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
4.6756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Li15Pd4 DyPd Li2Pd

Computed at

2023-08-22 09:25:47.209123

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: agm005808800).

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 agm005808800
data_agm005808800
_cell_length_a     4.13614
_cell_length_b     7.14678
_cell_length_c     8.43744
_cell_angle_alpha  117.66277
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82028
_cell_volume       208.77965
_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 0.27916 0.55831 0.44831 1.00000
  Li2 Li 0.93999 0.87997 0.60427 1.00000
  Li3 Li 0.58192 0.16384 0.69200 1.00000
  Li4 Li 0.41808 0.83616 0.30800 1.00000
  Li5 Li 0.06001 0.12003 0.39573 1.00000
  Li6 Li 0.72084 0.44169 0.55169 1.00000
  Dy1 Dy 0.86508 0.73016 0.98004 1.00000
  Dy2 Dy 0.13492 0.26984 0.01996 1.00000
  Pd1 Pd 0.43609 0.87218 0.81063 1.00000
  Pd2 Pd 0.56391 0.12782 0.18937 1.00000
  Pd3 Pd 0.79029 0.58058 0.25298 1.00000
  Pd4 Pd 0.20971 0.41942 0.74702 1.00000
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