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La2Nd2Sn2N

Alexandria ALEX

Alex-ID: agm024583141 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd2Sn2N
Alex-ID
agm024583141
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.16
ų
Cell a
9.0980
Å
Cell b
9.0980
Å
Cell c
9.0980
Å
α angle
148.40
°
β angle
148.40
°
γ angle
45.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Sn2N
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.9781
eV/atom
Corrected total energy
-42.2045
eV
Raw total energy
-42.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

La5Sn3N Nd5Sn3N Nd3SnN

Computed at

2025-04-18 19:56:54

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: agm024583141).

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 agm024583141
data_agm024583141
_cell_length_a     9.09802
_cell_length_b     9.09802
_cell_length_c     9.09802
_cell_angle_alpha  148.39516
_cell_angle_beta   148.39516
_cell_angle_gamma  45.30237
_cell_volume       206.15896
_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 0.16162 0.16162 0.00000 1.00000
  La2 La 0.83838 0.83838 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36167 0.36167 0.00000 1.00000
  Sn2 Sn 0.63833 0.63833 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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