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Nd4SnI

Alexandria ALEX

Alex-ID: agm003756552 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SnI
Alex-ID
agm003756552
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.38
ų
Cell a
5.8103
Å
Cell b
8.0549
Å
Cell c
9.9800
Å
α angle
115.12
°
β angle
106.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SnI
Nd
8.00 · 66.7%
Sn
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-53.1011
eV
Raw total energy
-53.1011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.2392
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1139_spg12

Decomposition

Nd5Sn3 Nd NdI2

Computed at

2022-04-19 03:11:15.503891

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: agm003756552).

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 agm003756552
data_agm003756552
_cell_length_a     5.81034
_cell_length_b     8.05493
_cell_length_c     9.98003
_cell_angle_alpha  115.12437
_cell_angle_beta   106.95297
_cell_angle_gamma  89.98560
_cell_volume       400.37780
_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
  Nd1 Nd 0.67983 0.03275 0.86043 1.00000
  Nd2 Nd 0.81976 0.46832 0.13967 1.00000
  Nd3 Nd 0.32017 0.96725 0.13957 1.00000
  Nd4 Nd 0.18024 0.53168 0.86033 1.00000
  Nd5 Nd 0.07194 0.91775 0.64444 1.00000
  Nd6 Nd 0.42775 0.58245 0.35573 1.00000
  Nd7 Nd 0.92806 0.08225 0.35556 1.00000
  Nd8 Nd 0.57225 0.41755 0.64427 1.00000
  Sn1 Sn 0.75014 0.75012 0.99967 1.00000
  Sn2 Sn 0.24986 0.24988 0.00033 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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