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NaAl2Ag

Alexandria ALEX

Alex-ID: agm002862907 · Space group: I-42d (#122)

Basic Information

Formula
NaAl2Ag
Alex-ID
agm002862907
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
167.94
ų
Cell a
4.1035
Å
Cell b
4.1035
Å
Cell c
10.3871
Å
α angle
78.61
°
β angle
78.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2Ag
Na
2.00 · 25.0%
Al
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3179
eV/atom
Formation energy
0.2650
eV/atom
Corrected total energy
-21.2026
eV
Raw total energy
-21.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
2.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Na(AlAg)2 Na Al

Computed at

2016-01-13 19:01:45

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: agm002862907).

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 agm002862907
data_agm002862907
_cell_length_a     4.10347
_cell_length_b     4.10347
_cell_length_c     10.38710
_cell_angle_alpha  78.60760
_cell_angle_beta   78.60760
_cell_angle_gamma  90.00000
_cell_volume       167.94051
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.64790 0.12500 0.25000 1.00000
  Al2 Al 0.10210 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.35210 0.75000 1.00000
  Al4 Al 0.87500 0.89790 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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