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Li4Dy3Ga4

Alexandria ALEX

Alex-ID: agm005707261 · Space group: Immm (#71)

Basic Information

Formula
Li4Dy3Ga4
Alex-ID
agm005707261
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.55
ų
Cell a
4.5255
Å
Cell b
6.7364
Å
Cell c
8.2949
Å
α angle
113.96
°
β angle
105.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Dy3Ga4
Li
4.00 · 36.4%
Dy
3.00 · 27.3%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-37.5413
eV
Raw total energy
-37.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6281
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li4Ga DyGa

Computed at

2023-06-29 20:32:27.284115

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: agm005707261).

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 agm005707261
data_agm005707261
_cell_length_a     4.52547
_cell_length_b     6.73643
_cell_length_c     8.29486
_cell_angle_alpha  113.95761
_cell_angle_beta   105.83021
_cell_angle_gamma  89.99999
_cell_volume       220.55128
_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 0.32763 0.13720 0.65526 1.00000
  Li2 Li 0.67237 0.48195 0.34474 1.00000
  Li3 Li 0.67237 0.86280 0.34474 1.00000
  Li4 Li 0.32763 0.51805 0.65526 1.00000
  Dy1 Dy 0.12199 0.12199 0.24398 1.00000
  Dy2 Dy 0.87801 0.87801 0.75602 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.21430 0.71430 0.42859 1.00000
  Ga2 Ga 0.78570 0.28570 0.57141 1.00000
  Ga3 Ga 0.50000 0.80728 0.00000 1.00000
  Ga4 Ga 0.50000 0.19272 1.00000 1.00000
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