Navigation

HEAS Data Platform · Materials Science Database

LiDyZnGe2

Alexandria ALEX

Alex-ID: agm005016576 · Space group: I-4m2 (#119)

Basic Information

Formula
LiDyZnGe2
Alex-ID
agm005016576
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.43
ų
Cell a
4.0753
Å
Cell b
4.0753
Å
Cell c
6.2669
Å
α angle
108.97
°
β angle
108.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyZnGe2
Li
1.00 · 20.0%
Dy
1.00 · 20.0%
Zn
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4940
eV/atom
Corrected total energy
-19.5004
eV
Raw total energy
-19.5004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li2Dy(ZnGe)2 LiDy(ZnGe)2 Dy3Ge5 LiGe

Computed at

2022-07-04 13:20:02.727142

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: agm005016576).

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 agm005016576
data_agm005016576
_cell_length_a     4.07535
_cell_length_b     4.07535
_cell_length_c     6.26693
_cell_angle_alpha  108.97449
_cell_angle_beta   108.97449
_cell_angle_gamma  90.00000
_cell_volume       92.42737
_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 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61183 0.61183 0.22366 1.00000
  Ge2 Ge 0.38817 0.38817 0.77634 1.00000
Get direct link