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NdAl2Ag5

Alexandria ALEX

Alex-ID: agm003476012 · Space group: Immm (#71)

Basic Information

Formula
NdAl2Ag5
Alex-ID
agm003476012
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.53
ų
Cell a
4.1235
Å
Cell b
6.7193
Å
Cell c
6.7193
Å
α angle
69.24
°
β angle
72.13
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2Ag5
Nd
1.00 · 12.5%
Al
2.00 · 25.0%
Ag
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1639
eV/atom
Corrected total energy
-27.8306
eV
Raw total energy
-27.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
3.5077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Nd2(AlAg)5 Nd14Ag51 Ag

Computed at

2022-02-20 08:23:45.041523

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: agm003476012).

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 agm003476012
data_agm003476012
_cell_length_a     4.12347
_cell_length_b     6.71932
_cell_length_c     6.71932
_cell_angle_alpha  69.24030
_cell_angle_beta   72.13132
_cell_angle_gamma  72.13132
_cell_volume       161.53117
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74515 0.75485 0.75485 1.00000
  Al2 Al 0.25485 0.24515 0.24515 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.64504 0.54604 0.16389 1.00000
  Ag3 Ag 0.35496 0.45396 0.83611 1.00000
  Ag4 Ag 0.35496 0.83611 0.45396 1.00000
  Ag5 Ag 0.64504 0.16389 0.54604 1.00000
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