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Nd2NiSn2

Alexandria ALEX

Alex-ID: agm003391019 · Space group: C2/m (#12)

Basic Information

Formula
Nd2NiSn2
Alex-ID
agm003391019
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.07
ų
Cell a
4.5470
Å
Cell b
6.0757
Å
Cell c
10.1825
Å
α angle
87.34
°
β angle
77.10
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NiSn2
Nd
4.00 · 40.0%
Ni
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6701
eV/atom
Corrected total energy
-53.3701
eV
Raw total energy
-53.3701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
8.3342
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

NdNiSn NdSn

Computed at

2022-02-11 08:22:58.107750

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: agm003391019).

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 agm003391019
data_agm003391019
_cell_length_a     4.54702
_cell_length_b     6.07573
_cell_length_c     10.18255
_cell_angle_alpha  87.34200
_cell_angle_beta   77.09851
_cell_angle_gamma  68.02538
_cell_volume       254.07013
_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 0.66706 0.33270 0.33318 1.00000
  Nd2 Nd 0.92933 0.25766 0.88369 1.00000
  Nd3 Nd 0.33294 0.66730 0.66682 1.00000
  Nd4 Nd 0.07067 0.74234 0.11631 1.00000
  Ni1 Ni 0.62240 0.09528 0.65991 1.00000
  Ni2 Ni 0.37760 0.90472 0.34009 1.00000
  Sn1 Sn 0.10497 0.23138 0.55869 1.00000
  Sn2 Sn 0.64384 0.83601 0.87630 1.00000
  Sn3 Sn 0.89503 0.76862 0.44131 1.00000
  Sn4 Sn 0.35616 0.16399 0.12370 1.00000
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