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La5Zn2In5

Alexandria ALEX

Alex-ID: agm005661087 · Space group: C2/m (#12)

Basic Information

Formula
La5Zn2In5
Alex-ID
agm005661087
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.96
ų
Cell a
4.9725
Å
Cell b
8.7030
Å
Cell c
8.7245
Å
α angle
94.98
°
β angle
73.44
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zn2In5
La
5.00 · 41.7%
Zn
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.4416
eV/atom
Corrected total energy
-46.3409
eV
Raw total energy
-46.3409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
8.5576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaZnIn LaIn

Computed at

2023-06-19 15:41:52.314911

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: agm005661087).

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 agm005661087
data_agm005661087
_cell_length_a     4.97250
_cell_length_b     8.70303
_cell_length_c     8.72452
_cell_angle_alpha  94.98219
_cell_angle_beta   73.44276
_cell_angle_gamma  73.40070
_cell_volume       340.95565
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.69527 0.67524 0.93421 1.00000
  La3 La 0.33382 0.99921 0.33314 1.00000
  La4 La 0.66618 0.00079 0.66686 1.00000
  La5 La 0.30473 0.32476 0.06579 1.00000
  Zn1 Zn 0.43974 0.40769 0.71283 1.00000
  Zn2 Zn 0.56026 0.59231 0.28717 1.00000
  In1 In 0.70132 0.26164 0.33572 1.00000
  In2 In 0.98581 0.25696 0.77143 1.00000
  In3 In 0.01419 0.74304 0.22857 1.00000
  In4 In 0.29868 0.73836 0.66428 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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