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Li4ZrZn5

Alexandria ALEX

Alex-ID: agm006117598 · Space group: P4/mmm (#123)

Basic Information

Formula
Li4ZrZn5
Alex-ID
agm006117598
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.18
ų
Cell a
2.8694
Å
Cell b
2.8694
Å
Cell c
19.3340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4ZrZn5
Li
4.00 · 40.0%
Zr
1.00 · 10.0%
Zn
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1469
eV/atom
Corrected total energy
-24.0631
eV
Raw total energy
-24.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
4.3591
Total magnetisation
-0.0092
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

ZrZn LiZn

Computed at

2023-10-11 07:56:08

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: agm006117598).

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 agm006117598
data_agm006117598
_cell_length_a     2.86937
_cell_length_b     2.86937
_cell_length_c     19.33401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.18288
_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 0.00000 0.00000 0.20932 1.00000
  Li2 Li 0.00000 0.00000 0.40184 1.00000
  Li3 Li 0.00000 0.00000 0.59816 1.00000
  Li4 Li 0.00000 0.00000 0.79068 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.11253 1.00000
  Zn2 Zn 0.50000 0.50000 0.30452 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.69548 1.00000
  Zn5 Zn 0.50000 0.50000 0.88747 1.00000
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