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Nd3Al5Ag6

Alexandria ALEX

Alex-ID: agm016059615 · Space group: Immm (#71)

Basic Information

Formula
Nd3Al5Ag6
Alex-ID
agm016059615
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.69
ų
Cell a
8.5597
Å
Cell b
8.5597
Å
Cell c
8.5597
Å
α angle
148.13
°
β angle
116.48
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al5Ag6
Nd
3.00 · 21.4%
Al
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3498
eV/atom
Corrected total energy
-55.0489
eV
Raw total energy
-55.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
8.4728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Nd2(AlAg)5 Nd3Al7Ag2 Nd14Ag51

Computed at

2025-02-26 16:19:21

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: agm016059615).

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 agm016059615
data_agm016059615
_cell_length_a     8.55966
_cell_length_b     8.55966
_cell_length_c     8.55966
_cell_angle_alpha  148.13475
_cell_angle_beta   116.47789
_cell_angle_gamma  72.83380
_cell_volume       291.69158
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.79234 0.29234 0.50000 1.00000
  Nd3 Nd 0.20766 0.70766 0.50000 1.00000
  Al1 Al 0.20208 0.34535 0.85673 1.00000
  Al2 Al 0.79792 0.65465 0.14327 1.00000
  Al3 Al 0.48862 0.34535 0.14327 1.00000
  Al4 Al 0.51138 0.65465 0.85673 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17544 0.50000 0.67544 1.00000
  Ag2 Ag 0.82456 0.50000 0.32456 1.00000
  Ag3 Ag 0.92769 0.14123 0.78646 1.00000
  Ag4 Ag 0.07231 0.85877 0.21354 1.00000
  Ag5 Ag 0.35477 0.14123 0.21354 1.00000
  Ag6 Ag 0.64523 0.85877 0.78646 1.00000
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