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La3(Zn2Sn)2

Alexandria ALEX

Alex-ID: agm005604635 · Space group: C2/m (#12)

Basic Information

Formula
La3(Zn2Sn)2
Alex-ID
agm005604635
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.03
ų
Cell a
4.6345
Å
Cell b
6.2347
Å
Cell c
8.9628
Å
α angle
106.41
°
β angle
90.00
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Zn2Sn)2
La
3.00 · 33.3%
Zn
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-32.8481
eV
Raw total energy
-32.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

LaZnSn LaZn2

Computed at

2023-06-29 08:27:59.266505

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: agm005604635).

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 agm005604635
data_agm005604635
_cell_length_a     4.63446
_cell_length_b     6.23472
_cell_length_c     8.96283
_cell_angle_alpha  106.40672
_cell_angle_beta   90.00004
_cell_angle_gamma  111.81829
_cell_volume       229.02776
_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 0.66910 0.33820 0.66683 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.33090 0.66180 0.33317 1.00000
  Zn1 Zn 0.74478 0.48956 0.06421 1.00000
  Zn2 Zn 0.25522 0.51044 0.93579 1.00000
  Zn3 Zn 0.97572 0.95144 0.63053 1.00000
  Zn4 Zn 0.02428 0.04856 0.36947 1.00000
  Sn1 Sn 0.61239 0.22478 0.27650 1.00000
  Sn2 Sn 0.38761 0.77522 0.72350 1.00000
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