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NaAl5Ag2

Alexandria ALEX

Alex-ID: agm005944533 · Space group: Immm (#71)

Basic Information

Formula
NaAl5Ag2
Alex-ID
agm005944533
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.29
ų
Cell a
3.1852
Å
Cell b
7.0294
Å
Cell c
7.0294
Å
α angle
76.03
°
β angle
76.91
°
γ angle
76.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl5Ag2
Na
1.00 · 12.5%
Al
5.00 · 62.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-25.7084
eV
Raw total energy
-25.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
1.8681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Na(AlAg)2 Al

Computed at

2023-08-29 04:08:01

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: agm005944533).

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 agm005944533
data_agm005944533
_cell_length_a     3.18523
_cell_length_b     7.02945
_cell_length_c     7.02945
_cell_angle_alpha  76.03198
_cell_angle_beta   76.90534
_cell_angle_gamma  76.90534
_cell_volume       146.28652
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.36592 0.41465 0.85353 1.00000
  Al3 Al 0.63408 0.58535 0.14647 1.00000
  Al4 Al 0.63408 0.14647 0.58535 1.00000
  Al5 Al 0.36592 0.85353 0.41465 1.00000
  Ag1 Ag 0.25326 0.24672 0.24672 1.00000
  Ag2 Ag 0.74674 0.75328 0.75328 1.00000
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