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Ba5Na2Sr5

Alexandria ALEX

Alex-ID: agm005652574 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Na2Sr5
Alex-ID
agm005652574
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
672.07
ų
Cell a
6.7540
Å
Cell b
10.8909
Å
Cell c
10.7101
Å
α angle
66.96
°
β angle
71.62
°
γ angle
71.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Na2Sr5
Ba
5.00 · 41.7%
Na
2.00 · 16.7%
Sr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-20.3210
eV
Raw total energy
-20.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

BaNa Sr Ba15Sr

Computed at

2023-06-19 03:51:53.848416

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: agm005652574).

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 agm005652574
data_agm005652574
_cell_length_a     6.75397
_cell_length_b     10.89089
_cell_length_c     10.71015
_cell_angle_alpha  66.95685
_cell_angle_beta   71.62064
_cell_angle_gamma  71.93629
_cell_volume       672.06684
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.40446 0.26909 0.92199 1.00000
  Ba3 Ba 0.33381 0.99462 0.33777 1.00000
  Ba4 Ba 0.66619 0.00538 0.66223 1.00000
  Ba5 Ba 0.59554 0.73091 0.07801 1.00000
  Na1 Na 0.84384 0.50541 0.80692 1.00000
  Na2 Na 0.15616 0.49459 0.19308 1.00000
  Sr1 Sr 0.92133 0.74094 0.41640 1.00000
  Sr2 Sr 0.25011 0.73245 0.76734 1.00000
  Sr3 Sr 0.74989 0.26755 0.23266 1.00000
  Sr4 Sr 0.07867 0.25906 0.58360 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
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