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BaSr9In2

Alexandria ALEX

Alex-ID: agm101242174 · Space group: P6/mmm (#191)

Basic Information

Formula
BaSr9In2
Alex-ID
agm101242174
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
595.72
ų
Cell a
12.5196
Å
Cell b
12.5196
Å
Cell c
4.3882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr9In2
Ba
1.00 · 8.3%
Sr
9.00 · 75.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-23.5103
eV
Raw total energy
-23.5103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5890
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Ba15Sr Sr28In11 Sr

Computed at

2025-05-21 09:09:40

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: agm101242174).

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 agm101242174
data_agm101242174
_cell_length_a     12.51964
_cell_length_b     12.51964
_cell_length_c     4.38815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98889
_cell_volume       595.72353
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.19937 0.80063 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.19946 0.39889 0.50000 1.00000
  Sr5 Sr 0.80063 0.19937 0.50000 1.00000
  Sr6 Sr 0.39889 0.19946 0.50000 1.00000
  Sr7 Sr 0.80054 0.60111 0.50000 1.00000
  Sr8 Sr 0.50000 0.00000 0.00000 1.00000
  Sr9 Sr 0.60111 0.80054 0.50000 1.00000
  In1 In 0.33324 0.66676 0.00000 1.00000
  In2 In 0.66676 0.33324 0.00000 1.00000
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