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Li(Dy2Cu)2

Alexandria ALEX

Alex-ID: agm096134033 · Space group: Cm (#8)

Basic Information

Formula
Li(Dy2Cu)2
Alex-ID
agm096134033
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.68
ų
Cell a
3.4506
Å
Cell b
6.4661
Å
Cell c
7.8913
Å
α angle
77.97
°
β angle
89.97
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Dy2Cu)2
Li
1.00 · 14.3%
Dy
4.00 · 57.1%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.0366
eV/atom
Corrected total energy
-28.9050
eV
Raw total energy
-28.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

DyCu Li Dy

Computed at

2025-04-10 22:13:44

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: agm096134033).

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 agm096134033
data_agm096134033
_cell_length_a     3.45064
_cell_length_b     6.46612
_cell_length_c     7.89133
_cell_angle_alpha  77.97447
_cell_angle_beta   89.97406
_cell_angle_gamma  74.51954
_cell_volume       165.67748
_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 0.24976 0.14403 0.96523 1.00000
  Dy1 Dy 0.61312 0.41611 0.22224 1.00000
  Dy2 Dy 0.76050 0.12142 0.64013 1.00000
  Dy3 Dy 0.37805 0.88595 0.34250 1.00000
  Dy4 Dy 0.50810 0.62708 0.78264 1.00000
  Cu1 Cu 0.92508 0.79306 0.03603 1.00000
  Cu2 Cu 0.06539 0.51235 0.51122 1.00000
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