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Ba2Sr6As

Alexandria ALEX

Alex-ID: agm097736286 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2Sr6As
Alex-ID
agm097736286
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
475.71
ų
Cell a
6.1693
Å
Cell b
6.1693
Å
Cell c
12.4991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr6As
Ba
2.00 · 22.2%
Sr
6.00 · 66.7%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-20.8870
eV
Raw total energy
-20.8869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4127
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

Ba15Sr Sr5As3 Sr

Computed at

2025-04-06 17:04:32

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: agm097736286).

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 agm097736286
data_agm097736286
_cell_length_a     6.16928
_cell_length_b     6.16928
_cell_length_c     12.49906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.71424
_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 0.74191 1.00000
  Ba2 Ba 0.50000 0.50000 0.25809 1.00000
  Sr1 Sr 0.00000 0.00000 0.74972 1.00000
  Sr2 Sr 0.00000 0.00000 0.25028 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Sr5 Sr 0.00000 0.50000 0.00000 1.00000
  Sr6 Sr 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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