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BaNa2I6

Alexandria ALEX

Alex-ID: agm097866492 · Space group: P1 (#1)

Basic Information

Formula
BaNa2I6
Alex-ID
agm097866492
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.99
ų
Cell a
6.4827
Å
Cell b
7.0004
Å
Cell c
11.2459
Å
α angle
100.70
°
β angle
62.90
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2I6
Ba
1.00 · 11.1%
Na
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-1.0703
eV/atom
Corrected total energy
-23.4939
eV
Raw total energy
-23.4939
eV

Electronic Structure

Indirect band gap
1.5112
eV
Direct band gap
1.5189
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_32_spg12

Decomposition

BaNa5I7 I BaI2

Computed at

2025-04-07 03:30:01

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: agm097866492).

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 agm097866492
data_agm097866492
_cell_length_a     6.48267
_cell_length_b     7.00037
_cell_length_c     11.24593
_cell_angle_alpha  100.70093
_cell_angle_beta   62.90080
_cell_angle_gamma  75.94961
_cell_volume       413.98509
_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 0.33026 0.54405 0.32184 1.00000
  Na1 Na 0.52099 0.98861 0.94603 1.00000
  Na2 Na 0.35709 0.04969 0.57823 1.00000
  I1 I 0.50680 0.48929 0.96709 1.00000
  I2 I 0.46711 0.57437 0.59501 1.00000
  I3 I 0.99777 0.36075 0.17109 1.00000
  I4 I 0.98721 0.52564 0.79360 1.00000
  I5 I 0.50496 0.99793 0.26468 1.00000
  I6 I 0.82780 0.96968 0.61242 1.00000
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