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La(Ni2Sn)2

Alexandria ALEX

Alex-ID: agm005291053 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La(Ni2Sn)2
Alex-ID
agm005291053
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
240.28
ų
Cell a
6.7840
Å
Cell b
6.7840
Å
Cell c
6.7840
Å
α angle
110.02
°
β angle
110.02
°
γ angle
108.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ni2Sn)2
La
2.00 · 14.3%
Ni
8.00 · 57.1%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-78.1909
eV
Raw total energy
-78.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_116_spg140

Decomposition

La(Ni2Sn)2

Computed at

2023-05-06 17:48:44.884642

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: agm005291053).

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 agm005291053
data_agm005291053
_cell_length_a     6.78397
_cell_length_b     6.78397
_cell_length_c     6.78397
_cell_angle_alpha  110.02447
_cell_angle_beta   110.02447
_cell_angle_gamma  108.37031
_cell_volume       240.27595
_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 0.25000 0.25000 0.00000 1.00000
  La2 La 0.75000 0.75000 0.00000 1.00000
  Ni1 Ni 0.69973 0.19973 0.22603 1.00000
  Ni2 Ni 0.97371 0.47371 0.77397 1.00000
  Ni3 Ni 0.19973 0.97371 0.50000 1.00000
  Ni4 Ni 0.47371 0.69973 0.50000 1.00000
  Ni5 Ni 0.52629 0.30027 0.50000 1.00000
  Ni6 Ni 0.80027 0.02629 0.50000 1.00000
  Ni7 Ni 0.30027 0.80027 0.77397 1.00000
  Ni8 Ni 0.02629 0.52629 0.22603 1.00000
  Sn1 Sn 0.66018 0.16018 0.82037 1.00000
  Sn2 Sn 0.33982 0.83982 0.17963 1.00000
  Sn3 Sn 0.16018 0.33982 0.50000 1.00000
  Sn4 Sn 0.83982 0.66018 0.50000 1.00000
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