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La2Zn3

Alexandria ALEX

Alex-ID: agm005406882 · Space group: P-3m1 (#164)

Basic Information

Formula
La2Zn3
Alex-ID
agm005406882
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
145.23
ų
Cell a
5.0843
Å
Cell b
5.0843
Å
Cell c
6.4873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn3
La
2.00 · 40.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3261
eV/atom
Formation energy
-0.0164
eV/atom
Corrected total energy
-13.7718
eV
Raw total energy
-13.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

LaZn LaZn2

Computed at

2023-03-17 22:06:17.058918

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: agm005406882).

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 agm005406882
data_agm005406882
_cell_length_a     5.08425
_cell_length_b     5.08425
_cell_length_c     6.48734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.22840
_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
  La1 La 0.66667 0.33333 0.19201 1.00000
  La2 La 0.33333 0.66667 0.80799 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.66935 1.00000
  Zn3 Zn 0.33333 0.66667 0.33065 1.00000
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