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NdAl3Ag

Alexandria ALEX

Alex-ID: agm005807603 · Space group: Cmcm (#63)

Basic Information

Formula
NdAl3Ag
Alex-ID
agm005807603
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.97
ų
Cell a
6.0470
Å
Cell b
6.3277
Å
Cell c
6.1634
Å
α angle
119.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl3Ag
Nd
2.00 · 20.0%
Al
6.00 · 60.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-41.7803
eV
Raw total energy
-41.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3781_spg63

Decomposition

NdAl3Ag

Computed at

2023-07-02 17:24:51.876180

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: agm005807603).

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 agm005807603
data_agm005807603
_cell_length_a     6.04700
_cell_length_b     6.32771
_cell_length_c     6.16343
_cell_angle_alpha  119.14580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.97463
_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 0.25000 0.49658 0.74830 1.00000
  Nd2 Nd 0.75000 0.50342 0.25170 1.00000
  Al1 Al 0.49999 0.99997 0.23107 1.00000
  Al2 Al 0.50001 0.00003 0.76893 1.00000
  Al3 Al 0.00001 0.99997 0.23107 1.00000
  Al4 Al 0.99999 0.00003 0.76893 1.00000
  Al5 Al 0.25000 0.30388 0.15195 1.00000
  Al6 Al 0.75000 0.69612 0.84805 1.00000
  Ag1 Ag 0.25000 0.75849 0.37928 1.00000
  Ag2 Ag 0.75000 0.24151 0.62072 1.00000
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