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Ba12Na2Sr5

Alexandria ALEX

Alex-ID: agm005675712 · Space group: Immm (#71)

Basic Information

Formula
Ba12Na2Sr5
Alex-ID
agm005675712
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,145.73
ų
Cell a
6.7819
Å
Cell b
14.6623
Å
Cell c
14.6623
Å
α angle
54.49
°
β angle
76.59
°
γ angle
76.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Na2Sr5
Ba
12.00 · 63.2%
Na
2.00 · 10.5%
Sr
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-33.2118
eV
Raw total energy
-33.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
28.8063
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

A2B5C12_302_spg71

Decomposition

BaNa Sr Ba15Sr

Computed at

2023-06-26 02:09:04.672981

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: agm005675712).

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 agm005675712
data_agm005675712
_cell_length_a     6.78191
_cell_length_b     14.66226
_cell_length_c     14.66226
_cell_angle_alpha  54.49120
_cell_angle_beta   76.58755
_cell_angle_gamma  76.58757
_cell_volume       1145.73290
_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 0.09661 0.90323 0.90323 1.00000
  Ba2 Ba 0.20124 0.54327 0.05423 1.00000
  Ba3 Ba 0.20124 0.05423 0.54327 1.00000
  Ba4 Ba 0.59172 0.64347 0.17293 1.00000
  Ba5 Ba 0.59172 0.17293 0.64347 1.00000
  Ba6 Ba 0.08908 0.41076 0.41076 1.00000
  Ba7 Ba 0.91092 0.58924 0.58924 1.00000
  Ba8 Ba 0.40828 0.35653 0.82707 1.00000
  Ba9 Ba 0.40828 0.82707 0.35653 1.00000
  Ba10 Ba 0.79876 0.45673 0.94577 1.00000
  Ba11 Ba 0.79876 0.94577 0.45673 1.00000
  Ba12 Ba 0.90339 0.09677 0.09677 1.00000
  Na1 Na 0.00000 0.23370 0.76630 1.00000
  Na2 Na 1.00000 0.76630 0.23370 1.00000
  Sr1 Sr 0.30575 0.19439 0.19439 1.00000
  Sr2 Sr 0.70598 0.29399 0.29399 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.29402 0.70601 0.70601 1.00000
  Sr5 Sr 0.69425 0.80561 0.80561 1.00000
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