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Nd2Al3Ag

Alexandria ALEX

Alex-ID: agm032189899 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Al3Ag
Alex-ID
agm032189899
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.61
ų
Cell a
5.6497
Å
Cell b
5.6497
Å
Cell c
5.6497
Å
α angle
61.08
°
β angle
61.08
°
γ angle
61.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al3Ag
Nd
2.00 · 33.3%
Al
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-26.2726
eV
Raw total energy
-26.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

NdAlAg NdAl2

Computed at

2025-04-15 03:52:33

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: agm032189899).

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 agm032189899
data_agm032189899
_cell_length_a     5.64966
_cell_length_b     5.64966
_cell_length_c     5.64966
_cell_angle_alpha  61.07812
_cell_angle_beta   61.07812
_cell_angle_gamma  61.07812
_cell_volume       130.60684
_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 0.12000 0.12000 0.12000 1.00000
  Nd2 Nd 0.88000 0.88000 0.88000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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