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Li5Y2Zn5

Alexandria ALEX

Alex-ID: agm005657010 · Space group: Pmmm (#47)

Basic Information

Formula
Li5Y2Zn5
Alex-ID
agm005657010
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
215.71
ų
Cell a
4.5164
Å
Cell b
5.1537
Å
Cell c
9.2673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Y2Zn5
Li
5.00 · 41.7%
Y
2.00 · 16.7%
Zn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-31.0803
eV
Raw total energy
-31.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2999
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Li2Zn YZn2 Li

Computed at

2023-06-19 02:41:10.147228

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: agm005657010).

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 agm005657010
data_agm005657010
_cell_length_a     4.51644
_cell_length_b     5.15365
_cell_length_c     9.26727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.70650
_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
  Li2 Li 0.50000 0.74999 0.24531 1.00000
  Li3 Li 0.50000 0.25001 0.75469 1.00000
  Li4 Li 0.50000 0.25001 0.24531 1.00000
  Li5 Li 0.50000 0.74999 0.75469 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.33194 1.00000
  Zn2 Zn 0.00000 0.00000 0.82832 1.00000
  Zn3 Zn 0.00000 0.00000 0.17168 1.00000
  Zn4 Zn 0.00000 0.50000 0.66806 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
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