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LaZn2

Alexandria ALEX

Alex-ID: agm005442423 · Space group: C2/m (#12)

Basic Information

Formula
LaZn2
Alex-ID
agm005442423
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.32
ų
Cell a
6.5321
Å
Cell b
6.5321
Å
Cell c
6.1259
Å
α angle
62.36
°
β angle
62.36
°
γ angle
38.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn2
La
2.00 · 33.3%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-16.4868
eV
Raw total energy
-16.4868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
5.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

LaZn2

Computed at

2023-03-22 02:25:14.317401

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: agm005442423).

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 agm005442423
data_agm005442423
_cell_length_a     6.53213
_cell_length_b     6.53213
_cell_length_c     6.12592
_cell_angle_alpha  62.35549
_cell_angle_beta   62.35549
_cell_angle_gamma  38.03394
_cell_volume       140.31848
_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 0.67168 0.67168 0.32370 1.00000
  La2 La 0.32832 0.32832 0.67630 1.00000
  Zn1 Zn 0.38550 0.38550 0.11903 1.00000
  Zn2 Zn 0.99800 0.99800 0.22293 1.00000
  Zn3 Zn 0.00200 0.00200 0.77707 1.00000
  Zn4 Zn 0.61450 0.61450 0.88097 1.00000
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