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Li2Zn4CuPt

Alexandria ALEX

Alex-ID: agm017292204 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2Zn4CuPt
Alex-ID
agm017292204
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.30
ų
Cell a
4.2280
Å
Cell b
4.2280
Å
Cell c
6.1702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn4CuPt
Li
2.00 · 25.0%
Zn
4.00 · 50.0%
Cu
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-21.9786
eV
Raw total energy
-21.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_780_spg5

Decomposition

LiZn2Cu LiZn2Pt

Computed at

2024-12-19 05:58:26

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: agm017292204).

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 agm017292204
data_agm017292204
_cell_length_a     4.22804
_cell_length_b     4.22804
_cell_length_c     6.17019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.30037
_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 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.74259 1.00000
  Zn2 Zn 0.00000 0.50000 0.25741 1.00000
  Zn3 Zn 0.50000 0.00000 0.25741 1.00000
  Zn4 Zn 0.50000 0.00000 0.74259 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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