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Nd2Si3Ag

Alexandria ALEX

Alex-ID: agm005237740 · Space group: Imm2 (#44)

Basic Information

Formula
Nd2Si3Ag
Alex-ID
agm005237740
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
128.57
ų
Cell a
7.8464
Å
Cell b
7.8464
Å
Cell c
7.8464
Å
α angle
149.86
°
β angle
147.89
°
γ angle
44.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si3Ag
Nd
2.00 · 33.3%
Si
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6345
eV/atom
Corrected total energy
-32.4721
eV
Raw total energy
-32.4721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Nd2Si3Ag

Computed at

2023-04-20 22:03:08.493026

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: agm005237740).

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 agm005237740
data_agm005237740
_cell_length_a     7.84639
_cell_length_b     7.84639
_cell_length_c     7.84639
_cell_angle_alpha  149.85609
_cell_angle_beta   147.88636
_cell_angle_gamma  44.62152
_cell_volume       128.57004
_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 0.63298 0.13298 0.50000 1.00000
  Nd2 Nd 0.86629 0.86629 0.00000 1.00000
  Si1 Si 0.20476 0.70476 0.50000 1.00000
  Si2 Si 0.04320 0.54320 0.50000 1.00000
  Si3 Si 0.29147 0.29147 0.00000 1.00000
  Ag1 Ag 0.46130 0.46130 0.00000 1.00000
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