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BaSr2Pt

Alexandria ALEX

Alex-ID: agm005602497 · Space group: Cc (#9)

Basic Information

Formula
BaSr2Pt
Alex-ID
agm005602497
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
360.70
ų
Cell a
7.5678
Å
Cell b
7.5678
Å
Cell c
8.4466
Å
α angle
90.74
°
β angle
116.06
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Pt
Ba
2.00 · 25.0%
Sr
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-26.8536
eV
Raw total energy
-26.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
6.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_844_spg9

Decomposition

Sr4Pt Sr7Pt3 Ba3Pt

Computed at

2023-07-13 14:19:36.255475

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: agm005602497).

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 agm005602497
data_agm005602497
_cell_length_a     7.56780
_cell_length_b     7.56780
_cell_length_c     8.44664
_cell_angle_alpha  90.74338
_cell_angle_beta   116.06004
_cell_angle_gamma  119.68224
_cell_volume       360.70490
_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 0.89953 0.52709 0.59357 1.00000
  Ba2 Ba 0.56647 0.69404 0.09357 1.00000
  Sr1 Sr 0.21906 0.18327 0.59946 1.00000
  Sr2 Sr 0.56300 0.87927 0.59681 1.00000
  Sr3 Sr 0.91619 0.38040 0.09946 1.00000
  Sr4 Sr 0.21753 0.03380 0.09681 1.00000
  Pt1 Pt 0.05883 0.27200 0.84652 1.00000
  Pt2 Pt 0.07452 0.78769 0.34652 1.00000
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