Navigation

HEAS Data Platform · Materials Science Database

Ba4Na2In

Alexandria ALEX

Alex-ID: agm006016161 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Na2In
Alex-ID
agm006016161
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
349.26
ų
Cell a
6.2918
Å
Cell b
6.2918
Å
Cell c
10.8156
Å
α angle
73.09
°
β angle
73.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na2In
Ba
4.00 · 57.1%
Na
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-13.4659
eV
Raw total energy
-13.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

BaNa Ba2NaIn Ba3In

Computed at

2023-10-13 20:29:31

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: agm006016161).

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 agm006016161
data_agm006016161
_cell_length_a     6.29182
_cell_length_b     6.29182
_cell_length_c     10.81565
_cell_angle_alpha  73.09019
_cell_angle_beta   73.09018
_cell_angle_gamma  59.99999
_cell_volume       349.25770
_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 0.87915 0.87915 0.36256 1.00000
  Ba2 Ba 0.12085 0.12085 0.63744 1.00000
  Ba3 Ba 0.62832 0.62832 0.11503 1.00000
  Ba4 Ba 0.37168 0.37168 0.88497 1.00000
  Na1 Na 0.74853 0.74853 0.75440 1.00000
  Na2 Na 0.25147 0.25147 0.24560 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link