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HEAS Data Platform · Materials Science Database

Ba5Na4Ag

Alexandria ALEX

Alex-ID: agm006116078 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba5Na4Ag
Alex-ID
agm006116078
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
474.27
ų
Cell a
4.3181
Å
Cell b
4.3181
Å
Cell c
25.4358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Na4Ag
Ba
5.00 · 50.0%
Na
4.00 · 40.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-18.1033
eV
Raw total energy
-18.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

BaNa BaAg

Computed at

2023-10-17 14:41:14

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: agm006116078).

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 agm006116078
data_agm006116078
_cell_length_a     4.31809
_cell_length_b     4.31809
_cell_length_c     25.43579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.27321
_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
  Ba1 Ba 0.50000 0.50000 0.07561 1.00000
  Ba2 Ba 0.50000 0.50000 0.28857 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 0.71143 1.00000
  Ba5 Ba 0.50000 0.50000 0.92439 1.00000
  Na1 Na 0.00000 0.00000 0.18344 1.00000
  Na2 Na 0.00000 0.00000 0.39439 1.00000
  Na3 Na 0.00000 0.00000 0.60561 1.00000
  Na4 Na 0.00000 0.00000 0.81656 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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