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Ba2NaAlAg

Alexandria ALEX

Alex-ID: agm001663121 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2NaAlAg
Alex-ID
agm001663121
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.98
ų
Cell a
6.5296
Å
Cell b
6.5296
Å
Cell c
4.9718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaAlAg
Na
1.00 · 20.0%
Ba
2.00 · 40.0%
Ag
1.00 · 20.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-11.8041
eV
Raw total energy
-11.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9851
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ba2NaAg2 Ba6Na23Ag BaNa Ba4Al5

Computed at

2020-03-17 20:12:15

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: agm001663121).

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 agm001663121
data_agm001663121
_cell_length_a     6.52961
_cell_length_b     6.52961
_cell_length_c     4.97181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.97689
_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 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
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