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BaNa9Sr2

Alexandria ALEX

Alex-ID: agm101898505 · Space group: P6/mmm (#191)

Basic Information

Formula
BaNa9Sr2
Alex-ID
agm101898505
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
539.14
ų
Cell a
12.5226
Å
Cell b
12.5226
Å
Cell c
3.9710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa9Sr2
Ba
1.00 · 8.3%
Na
9.00 · 75.0%
Sr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
0.0914
eV/atom
Corrected total energy
-16.0758
eV
Raw total energy
-16.0758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

BaNa Sr Na

Computed at

2025-05-20 08:03:16

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: agm101898505).

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 agm101898505
data_agm101898505
_cell_length_a     12.52258
_cell_length_b     12.52258
_cell_length_c     3.97102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02635
_cell_volume       539.14391
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.17208 0.82792 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.17250 0.34512 0.50000 1.00000
  Na5 Na 0.82792 0.17208 0.50000 1.00000
  Na6 Na 0.34512 0.17250 0.50000 1.00000
  Na7 Na 0.82750 0.65488 0.50000 1.00000
  Na8 Na 0.50000 0.00000 0.00000 1.00000
  Na9 Na 0.65488 0.82750 0.50000 1.00000
  Sr1 Sr 0.33314 0.66686 0.00000 1.00000
  Sr2 Sr 0.66686 0.33314 0.00000 1.00000
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