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Ba2NaAl2

Alexandria ALEX

Alex-ID: agm002934331 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2NaAl2
Alex-ID
agm002934331
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.96
ų
Cell a
3.9593
Å
Cell b
3.9593
Å
Cell c
12.4992
Å
α angle
80.89
°
β angle
80.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaAl2
Na
1.00 · 20.0%
Ba
2.00 · 40.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2640
eV/atom
Formation energy
0.0994
eV/atom
Corrected total energy
-12.1584
eV
Raw total energy
-12.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

BaNa Ba4Al5 Na

Computed at

2017-06-22 01:36:32

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: agm002934331).

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 agm002934331
data_agm002934331
_cell_length_a     3.95930
_cell_length_b     3.95930
_cell_length_c     12.49920
_cell_angle_alpha  80.88700
_cell_angle_beta   80.88700
_cell_angle_gamma  90.00000
_cell_volume       190.95955
_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
  Ba1 Ba 0.37233 0.37233 0.25533 1.00000
  Ba2 Ba 0.62767 0.62767 0.74467 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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