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LiDy2Si3Ir4

Alexandria ALEX

Alex-ID: agm034155618 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
LiDy2Si3Ir4
Alex-ID
agm034155618
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
167.20
ų
Cell a
4.0755
Å
Cell b
4.0755
Å
Cell c
10.0664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2Si3Ir4
Li
1.00 · 10.0%
Dy
2.00 · 20.0%
Si
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9513
eV/atom
Corrected total energy
-72.3474
eV
Raw total energy
-72.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_68_spg115

Decomposition

LiDy2Si3Ir4

Computed at

2024-11-15 06:05:55.244165

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: agm034155618).

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 agm034155618
data_agm034155618
_cell_length_a     4.07553
_cell_length_b     4.07553
_cell_length_c     10.06637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.20213
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.25300 1.00000
  Dy2 Dy 0.00000 0.50000 0.74700 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.87089 1.00000
  Si3 Si 0.00000 0.50000 0.12911 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.63579 1.00000
  Ir4 Ir 0.00000 0.50000 0.36421 1.00000
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