La3(Ni2Sn3)2

Alexandria ALEX

Alex-ID: agm008294660 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

La3(Ni2Sn3)2

Alex-ID

agm008294660

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

581.47

Å³

Cell a

4.5832

Cell b

9.3262

Cell c

13.8031

α angle

80.24

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(Ni2Sn3)2

6.00 · 23.1%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0039

eV/atom

Formation energy

-0.6189

eV/atom

Corrected total energy

-139.9603

Raw total energy

-139.9603

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.9878

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

LaNiSn2 La(NiSn)2

Computed at

2024-09-30 17:21:39.808714

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: agm008294660).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294660
data_agm008294660
_cell_length_a     4.58325
_cell_length_b     9.32624
_cell_length_c     13.80312
_cell_angle_alpha  80.23990
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.46728
_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 0.75000 0.73580 0.55730 1.00000
  La2 La 0.75000 0.91259 0.81538 1.00000
  La3 La 0.25000 0.26420 0.44270 1.00000
  La4 La 0.25000 0.08741 0.18462 1.00000
  La5 La 0.25000 0.56906 0.18536 1.00000
  La6 La 0.75000 0.43094 0.81464 1.00000
  Ni1 Ni 0.25000 0.14548 0.90197 1.00000
  Ni2 Ni 0.75000 0.52556 0.37291 1.00000
  Ni3 Ni 0.25000 0.64952 0.91459 1.00000
  Ni4 Ni 0.25000 0.47444 0.62709 1.00000
  Ni5 Ni 0.75000 0.85452 0.09803 1.00000
  Ni6 Ni 0.75000 0.35048 0.08541 1.00000
  Ni7 Ni 0.25000 0.96232 0.62769 1.00000
  Ni8 Ni 0.75000 0.03768 0.37231 1.00000
  Sn1 Sn 0.25000 0.92871 0.42746 1.00000
  Sn2 Sn 0.25000 0.37336 0.99520 1.00000
  Sn3 Sn 0.25000 0.60790 0.42748 1.00000
  Sn4 Sn 0.75000 0.80326 0.28523 1.00000
  Sn5 Sn 0.25000 0.19674 0.71477 1.00000
  Sn6 Sn 0.25000 0.69317 0.72796 1.00000
  Sn7 Sn 0.75000 0.62664 0.00480 1.00000
  Sn8 Sn 0.75000 0.30683 0.27204 1.00000
  Sn9 Sn 0.75000 0.12379 0.99611 1.00000
  Sn10 Sn 0.75000 0.39210 0.57252 1.00000
  Sn11 Sn 0.25000 0.87621 0.00389 1.00000
  Sn12 Sn 0.75000 0.07129 0.57254 1.00000

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