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Ba5(NaSr6)2

Alexandria ALEX

Alex-ID: agm005648914 · Space group: C2/m (#12)

Basic Information

Formula
Ba5(NaSr6)2
Alex-ID
agm005648914
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,073.55
ų
Cell a
8.1826
Å
Cell b
10.6125
Å
Cell c
14.4578
Å
α angle
115.75
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(NaSr6)2
Ba
5.00 · 26.3%
Na
2.00 · 10.5%
Sr
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-30.9897
eV
Raw total energy
-30.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
21.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_90_spg12

Decomposition

BaNa Sr Ba15Sr

Computed at

2023-06-26 01:59:07.452122

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: agm005648914).

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 agm005648914
data_agm005648914
_cell_length_a     8.18264
_cell_length_b     10.61247
_cell_length_c     14.45776
_cell_angle_alpha  115.74980
_cell_angle_beta   106.43841
_cell_angle_gamma  90.00000
_cell_volume       1073.55098
_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 0.76252 0.57050 0.52503 1.00000
  Ba2 Ba 0.66168 0.12586 0.32336 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.33832 0.87414 0.67664 1.00000
  Ba5 Ba 0.23748 0.42950 0.47497 1.00000
  Na1 Na 0.69936 0.00000 1.00000 1.00000
  Na2 Na 0.30064 1.00000 0.00000 1.00000
  Sr1 Sr 0.89576 0.01733 0.79151 1.00000
  Sr2 Sr 0.43851 0.79573 0.38278 1.00000
  Sr3 Sr 0.94427 0.79573 0.38278 1.00000
  Sr4 Sr 0.35292 0.37402 0.19652 1.00000
  Sr5 Sr 0.84360 0.37402 0.19652 1.00000
  Sr6 Sr 0.54946 0.70719 0.09892 1.00000
  Sr7 Sr 0.45054 0.29281 0.90108 1.00000
  Sr8 Sr 0.64708 0.62598 0.80348 1.00000
  Sr9 Sr 0.15640 0.62598 0.80348 1.00000
  Sr10 Sr 0.56149 0.20427 0.61722 1.00000
  Sr11 Sr 0.05573 0.20427 0.61722 1.00000
  Sr12 Sr 0.10424 0.98267 0.20849 1.00000
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