Navigation

HEAS Data Platform · Materials Science Database

Nd4Si2Sn5

Alexandria ALEX

Alex-ID: agm005682298 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Si2Sn5
Alex-ID
agm005682298
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
293.57
ų
Cell a
4.3552
Å
Cell b
7.5218
Å
Cell c
8.9877
Å
α angle
94.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Si2Sn5
Nd
4.00 · 36.4%
Si
2.00 · 18.2%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.6357
eV/atom
Corrected total energy
-56.9429
eV
Raw total energy
-56.9429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
3.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

NdSn2 Nd3Sn4 Nd10Si17

Computed at

2023-06-22 14:07:04.731383

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: agm005682298).

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 agm005682298
data_agm005682298
_cell_length_a     4.35521
_cell_length_b     7.52182
_cell_length_c     8.98772
_cell_angle_alpha  94.37541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.57156
_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 0.50000 0.23139 0.40519 1.00000
  Nd2 Nd 0.50000 0.78398 0.14327 1.00000
  Nd3 Nd 0.50000 0.76861 0.59481 1.00000
  Nd4 Nd 0.50000 0.21602 0.85673 1.00000
  Si1 Si 0.00000 0.91963 0.37988 1.00000
  Si2 Si 0.00000 0.08037 0.62012 1.00000
  Sn1 Sn 0.00000 0.44656 0.65860 1.00000
  Sn2 Sn 0.00000 0.86547 0.86730 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.13453 0.13270 1.00000
  Sn5 Sn 0.00000 0.55344 0.34140 1.00000
Get direct link