Navigation

HEAS Data Platform · Materials Science Database

Ba4Na3Ga

Alexandria ALEX

Alex-ID: agm005990280 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba4Na3Ga
Alex-ID
agm005990280
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
368.61
ų
Cell a
4.2306
Å
Cell b
4.2306
Å
Cell c
20.5947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na3Ga
Na
3.00 · 37.5%
Ba
4.00 · 50.0%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-15.4368
eV
Raw total energy
-15.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Ba2NaGa BaNa

Computed at

2023-09-30 08:58:14.222611

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: agm005990280).

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 agm005990280
data_agm005990280
_cell_length_a     4.23062
_cell_length_b     4.23062
_cell_length_c     20.59468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.60636
_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 0.23122 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.76878 1.00000
  Ba1 Ba 0.00000 0.00000 0.90763 1.00000
  Ba2 Ba 0.00000 1.00000 0.09237 1.00000
  Ba3 Ba 0.00000 1.00000 0.36479 1.00000
  Ba4 Ba 0.00000 0.00000 0.63521 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Get direct link