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Nd2Sn4Ru

Alexandria ALEX

Alex-ID: agm005228618 · Space group: Amm2 (#38)

Basic Information

Formula
Nd2Sn4Ru
Alex-ID
agm005228618
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
183.10
ų
Cell a
8.8473
Å
Cell b
8.8473
Å
Cell c
4.6079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sn4Ru
Nd
2.00 · 28.6%
Sn
4.00 · 57.1%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-38.6378
eV
Raw total energy
-38.6378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
4.2309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_62_spg65

Decomposition

NdSn3Ru Nd3Sn4 NdSn2Ru

Computed at

2023-04-20 23:57:04.091211

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: agm005228618).

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 agm005228618
data_agm005228618
_cell_length_a     8.84727
_cell_length_b     8.84727
_cell_length_c     4.60786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.49230
_cell_volume       183.09872
_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 0.10245 0.89755 0.50000 1.00000
  Nd2 Nd 0.89723 0.10277 0.00000 1.00000
  Sn1 Sn 0.45788 0.54212 0.50000 1.00000
  Sn2 Sn 0.57537 0.42463 0.00000 1.00000
  Sn3 Sn 0.73752 0.26248 0.50000 1.00000
  Sn4 Sn 0.23727 0.76273 0.00000 1.00000
  Ru1 Ru 0.30729 0.69271 0.50000 1.00000
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