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La3Nd5Sn2

Alexandria ALEX

Alex-ID: agm003344271 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La3Nd5Sn2
Alex-ID
agm003344271
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
697.82
ų
Cell a
6.6776
Å
Cell b
10.8296
Å
Cell c
10.8296
Å
α angle
93.61
°
β angle
72.04
°
γ angle
72.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Sn2
La
6.00 · 30.0%
Nd
10.00 · 50.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2472
eV/atom
Formation energy
-0.1356
eV/atom
Corrected total energy
-96.0113
eV
Raw total energy
-96.0113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
26.5095
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

La3Sn La4NdSn3 Nd

Computed at

2022-02-02 14:07:53.259753

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: agm003344271).

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 agm003344271
data_agm003344271
_cell_length_a     6.67763
_cell_length_b     10.82963
_cell_length_c     10.82963
_cell_angle_alpha  93.61373
_cell_angle_beta   72.04298
_cell_angle_gamma  72.04294
_cell_volume       697.82089
_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 0.00000 0.00000 1.00000
  La2 La 0.75000 0.00000 0.00000 1.00000
  La3 La 0.36920 0.35719 0.90442 1.00000
  La4 La 0.63080 0.64281 0.09558 1.00000
  La5 La 0.86920 0.90442 0.35719 1.00000
  La6 La 0.13080 0.09558 0.64281 1.00000
  Nd1 Nd 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.75000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50179 0.74821 0.74821 1.00000
  Nd4 Nd 0.99821 0.25179 0.25179 1.00000
  Nd5 Nd 0.49821 0.25179 0.25179 1.00000
  Nd6 Nd 0.00179 0.74821 0.74821 1.00000
  Nd7 Nd 0.09153 0.57029 0.24665 1.00000
  Nd8 Nd 0.90847 0.42971 0.75335 1.00000
  Nd9 Nd 0.59153 0.24665 0.57029 1.00000
  Nd10 Nd 0.40847 0.75335 0.42971 1.00000
  Sn1 Sn 0.13764 0.71358 0.01114 1.00000
  Sn2 Sn 0.86236 0.28642 0.98886 1.00000
  Sn3 Sn 0.63764 0.01114 0.71358 1.00000
  Sn4 Sn 0.36236 0.98886 0.28642 1.00000
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