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Nd3Sm3Si4

Alexandria ALEX

Alex-ID: agm008407680 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Sm3Si4
Alex-ID
agm008407680
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
258.58
ų
Cell a
7.7097
Å
Cell b
7.7097
Å
Cell c
4.3504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Si4
Nd
3.00 · 30.0%
Sm
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.6495
eV/atom
Corrected total energy
-56.6750
eV
Raw total energy
-56.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.0214
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C4_15_spg38

Decomposition

Nd2SmSi2 Sm3Si2

Computed at

2025-01-03 12:12:37

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: agm008407680).

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 agm008407680
data_agm008407680
_cell_length_a     7.70966
_cell_length_b     7.70966
_cell_length_c     4.35040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.32747
_cell_volume       258.57858
_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 0.82352 0.82352 0.00000 1.00000
  Nd2 Nd 0.67624 0.32189 0.00000 1.00000
  Nd3 Nd 0.32189 0.67624 0.00000 1.00000
  Sm1 Sm 0.99914 0.50079 0.50000 1.00000
  Sm2 Sm 0.50079 0.99914 0.50000 1.00000
  Sm3 Sm 0.17701 0.17701 0.00000 1.00000
  Si1 Si 0.61065 0.61065 0.50000 1.00000
  Si2 Si 0.38538 0.38538 0.50000 1.00000
  Si3 Si 0.11359 0.88994 0.50000 1.00000
  Si4 Si 0.88994 0.11359 0.50000 1.00000
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