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Nd3(Sn2Ir)2

Alexandria ALEX

Alex-ID: agm005673786 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Sn2Ir)2
Alex-ID
agm005673786
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.25
ų
Cell a
4.7056
Å
Cell b
6.1611
Å
Cell c
9.0565
Å
α angle
70.63
°
β angle
74.94
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Sn2Ir)2
Nd
3.00 · 33.3%
Sn
4.00 · 44.4%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.6321
eV/atom
Corrected total energy
-53.7390
eV
Raw total energy
-53.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Nd5(Sn5Ir2)2 Nd3Sn4 NdSnIr

Computed at

2023-06-28 22:28:34.328106

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: agm005673786).

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 agm005673786
data_agm005673786
_cell_length_a     4.70565
_cell_length_b     6.16108
_cell_length_c     9.05652
_cell_angle_alpha  70.63274
_cell_angle_beta   74.94221
_cell_angle_gamma  67.54953
_cell_volume       226.24866
_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 0.31769 0.74069 0.62393 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.68231 0.25931 0.37607 1.00000
  Sn1 Sn 0.27075 0.37043 0.08807 1.00000
  Sn2 Sn 0.72925 0.62957 0.91193 1.00000
  Sn3 Sn 0.01845 0.31233 0.65077 1.00000
  Sn4 Sn 0.98155 0.68767 0.34923 1.00000
  Ir1 Ir 0.40267 0.91735 0.27730 1.00000
  Ir2 Ir 0.59733 0.08265 0.72270 1.00000
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