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Ba5Na5Sr2

Alexandria ALEX

Alex-ID: agm003374434 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Na5Sr2
Alex-ID
agm003374434
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.66
ų
Cell a
6.3151
Å
Cell b
8.2217
Å
Cell c
14.1275
Å
α angle
110.29
°
β angle
90.00
°
γ angle
112.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Na5Sr2
Ba
5.00 · 41.7%
Na
5.00 · 41.7%
Sr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-19.0612
eV
Raw total energy
-19.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

BaNa Sr

Computed at

2022-02-08 20:33:07.753359

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: agm003374434).

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 agm003374434
data_agm003374434
_cell_length_a     6.31510
_cell_length_b     8.22167
_cell_length_c     14.12754
_cell_angle_alpha  110.29392
_cell_angle_beta   90.00000
_cell_angle_gamma  112.58492
_cell_volume       627.66007
_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 0.00000 0.50000 1.00000
  Ba2 Ba 0.65311 0.30623 0.98503 1.00000
  Ba3 Ba 0.61196 0.22392 0.26341 1.00000
  Ba4 Ba 0.38804 0.77608 0.73659 1.00000
  Ba5 Ba 0.34689 0.69377 0.01497 1.00000
  Na1 Na 0.17436 0.34872 0.47077 1.00000
  Na2 Na 0.75096 0.50192 0.76749 1.00000
  Na3 Na 0.24904 0.49808 0.23251 1.00000
  Na4 Na 0.82564 0.65128 0.52923 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.08947 0.17894 0.74013 1.00000
  Sr2 Sr 0.91053 0.82106 0.25987 1.00000
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