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LiDyIr

Alexandria ALEX

Alex-ID: agm005679525 · Space group: P2_1/m (#11)

Basic Information

Formula
LiDyIr
Alex-ID
agm005679525
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.48
ų
Cell a
3.9714
Å
Cell b
7.0261
Å
Cell c
12.2020
Å
α angle
90.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyIr
Li
6.00 · 33.3%
Dy
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.5199
eV/atom
Corrected total energy
-101.6303
eV
Raw total energy
-101.6303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.7651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

Li2DyIr Li(DyIr)2

Computed at

2023-06-17 18:18:07.664862

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: agm005679525).

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 agm005679525
data_agm005679525
_cell_length_a     3.97139
_cell_length_b     7.02612
_cell_length_c     12.20202
_cell_angle_alpha  90.17009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.47700
_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 0.25000 0.00836 0.08272 1.00000
  Li2 Li 0.25000 0.87338 0.46271 1.00000
  Li3 Li 0.75000 0.62576 0.80261 1.00000
  Li4 Li 0.75000 0.12662 0.53729 1.00000
  Li5 Li 0.25000 0.37424 0.19739 1.00000
  Li6 Li 0.75000 0.99164 0.91728 1.00000
  Dy1 Dy 0.75000 0.54651 0.37868 1.00000
  Dy2 Dy 0.25000 0.94742 0.71556 1.00000
  Dy3 Dy 0.75000 0.05258 0.28444 1.00000
  Dy4 Dy 0.75000 0.66069 0.08264 1.00000
  Dy5 Dy 0.25000 0.45349 0.62132 1.00000
  Dy6 Dy 0.25000 0.33931 0.91736 1.00000
  Ir1 Ir 0.25000 0.74697 0.92266 1.00000
  Ir2 Ir 0.75000 0.24138 0.74948 1.00000
  Ir3 Ir 0.75000 0.74198 0.58817 1.00000
  Ir4 Ir 0.75000 0.25303 0.07734 1.00000
  Ir5 Ir 0.25000 0.25802 0.41183 1.00000
  Ir6 Ir 0.25000 0.75862 0.25052 1.00000
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