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Ba2Sr9Pt

Alexandria ALEX

Alex-ID: agm101684206 · Space group: Cm (#8)

Basic Information

Formula
Ba2Sr9Pt
Alex-ID
agm101684206
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
613.71
ų
Cell a
4.3553
Å
Cell b
12.2626
Å
Cell c
12.2692
Å
α angle
108.22
°
β angle
84.39
°
γ angle
84.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr9Pt
Ba
2.00 · 16.7%
Sr
9.00 · 75.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-26.6769
eV
Raw total energy
-26.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
11.5191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_631_spg1

Decomposition

Sr6Pt Ba15Sr Sr

Computed at

2025-05-21 09:03:25

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: agm101684206).

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 agm101684206
data_agm101684206
_cell_length_a     4.35534
_cell_length_b     12.26262
_cell_length_c     12.26915
_cell_angle_alpha  108.21846
_cell_angle_beta   84.38926
_cell_angle_gamma  84.39399
_cell_volume       613.71255
_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 0.31942 0.62836 0.31303 1.00000
  Ba2 Ba 0.31886 0.22946 0.71198 1.00000
  Sr1 Sr 0.67093 0.86544 0.13524 1.00000
  Sr2 Sr 0.63666 0.51916 0.94082 1.00000
  Sr3 Sr 0.83540 0.48205 0.56575 1.00000
  Sr4 Sr 0.05179 0.32573 0.09834 1.00000
  Sr5 Sr 0.67028 0.05178 0.94885 1.00000
  Sr6 Sr 0.51810 0.22168 0.30468 1.00000
  Sr7 Sr 0.18535 0.73606 0.81924 1.00000
  Sr8 Sr 0.05198 0.01546 0.40907 1.00000
  Sr9 Sr 0.63793 0.85748 0.60235 1.00000
  Pt1 Pt 0.10332 0.06734 0.15064 1.00000
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