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Ba17Sr

Alexandria ALEX

Alex-ID: agm065087699 · Space group: Cmmm (#65)

Basic Information

Formula
Ba17Sr
Alex-ID
agm065087699
Elements
2
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
1,131.26
ų
Cell a
13.0122
Å
Cell b
13.0122
Å
Cell c
7.0990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba17Sr
Ba
17.00 · 94.4%
Sr
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-34.3692
eV
Raw total energy
-34.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.4734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB17_0_spg8

Decomposition

Ba15Sr Ba

Computed at

2024-12-23 19:17:44

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: agm065087699).

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 agm065087699
data_agm065087699
_cell_length_a     13.01220
_cell_length_b     13.01220
_cell_length_c     7.09897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.75171
_cell_volume       1131.26031
_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 0.16673 0.83327 0.50000 1.00000
  Ba3 Ba 0.83327 0.16673 0.50000 1.00000
  Ba4 Ba 0.66661 0.33339 0.00000 1.00000
  Ba5 Ba 0.33339 0.66661 0.00000 1.00000
  Ba6 Ba 0.83518 0.83518 0.50000 1.00000
  Ba7 Ba 0.16482 0.16482 0.50000 1.00000
  Ba8 Ba 0.66701 0.66701 0.00000 1.00000
  Ba9 Ba 0.33299 0.33299 0.00000 1.00000
  Ba10 Ba 0.33149 0.99971 0.00000 1.00000
  Ba11 Ba 0.00029 0.66851 0.00000 1.00000
  Ba12 Ba 0.99971 0.33149 0.00000 1.00000
  Ba13 Ba 0.66851 0.00029 0.00000 1.00000
  Ba14 Ba 0.50028 0.83378 0.50000 1.00000
  Ba15 Ba 0.83378 0.50028 0.50000 1.00000
  Ba16 Ba 0.16622 0.49972 0.50000 1.00000
  Ba17 Ba 0.49972 0.16622 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
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