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Nd3Si4Ag7

Alexandria ALEX

Alex-ID: agm005696155 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Si4Ag7
Alex-ID
agm005696155
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.64
ų
Cell a
4.3837
Å
Cell b
8.4410
Å
Cell c
8.5487
Å
α angle
69.71
°
β angle
75.14
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si4Ag7
Nd
3.00 · 21.4%
Si
4.00 · 28.6%
Ag
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.3371
eV/atom
Corrected total energy
-60.6870
eV
Raw total energy
-60.6870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1195
eV
DOS at Fermi level
5.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Nd2Si3Ag Nd14Ag51 Ag

Computed at

2023-06-29 17:20:26.291087

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: agm005696155).

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 agm005696155
data_agm005696155
_cell_length_a     4.38371
_cell_length_b     8.44101
_cell_length_c     8.54867
_cell_angle_alpha  69.70652
_cell_angle_beta   75.14359
_cell_angle_gamma  74.94967
_cell_volume       281.64144
_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 0.30529 0.18988 0.19953 1.00000
  Nd2 Nd 0.69470 0.81012 0.80047 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.65860 0.45235 0.23044 1.00000
  Si2 Si 0.34140 0.54765 0.76956 1.00000
  Si3 Si 0.88102 0.90541 0.33255 1.00000
  Si4 Si 0.11898 0.09459 0.66745 1.00000
  Ag1 Ag 0.32388 0.83154 0.52069 1.00000
  Ag2 Ag 0.49141 0.21916 0.79801 1.00000
  Ag3 Ag 0.84154 0.39795 0.91897 1.00000
  Ag4 Ag 0.67612 0.16846 0.47931 1.00000
  Ag5 Ag 0.15846 0.60205 0.08103 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.50859 0.78084 0.20199 1.00000
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