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La2Zn2Sn

Alexandria ALEX

Alex-ID: agm003403102 · Space group: C2/m (#12)

Basic Information

Formula
La2Zn2Sn
Alex-ID
agm003403102
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.66
ų
Cell a
4.6916
Å
Cell b
6.1352
Å
Cell c
10.2382
Å
α angle
87.83
°
β angle
76.75
°
γ angle
67.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn2Sn
La
4.00 · 40.0%
Zn
4.00 · 40.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.4786
eV/atom
Corrected total energy
-37.6147
eV
Raw total energy
-37.6147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
9.0222
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

La4Sn3 LaZnSn LaZn2

Computed at

2022-02-12 03:51:36.821681

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: agm003403102).

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 agm003403102
data_agm003403102
_cell_length_a     4.69162
_cell_length_b     6.13523
_cell_length_c     10.23821
_cell_angle_alpha  87.83196
_cell_angle_beta   76.75456
_cell_angle_gamma  67.52063
_cell_volume       264.65619
_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 0.68066 0.30607 0.33261 1.00000
  La2 La 0.91063 0.26949 0.90925 1.00000
  La3 La 0.31934 0.69393 0.66739 1.00000
  La4 La 0.08937 0.73051 0.09075 1.00000
  Zn1 Zn 0.07990 0.28732 0.55289 1.00000
  Zn2 Zn 0.63331 0.84453 0.88886 1.00000
  Zn3 Zn 0.92010 0.71268 0.44711 1.00000
  Zn4 Zn 0.36669 0.15547 0.11114 1.00000
  Sn1 Sn 0.61318 0.11065 0.66298 1.00000
  Sn2 Sn 0.38682 0.88935 0.33702 1.00000
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