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Ba2(SrPt)3

Alexandria ALEX

Alex-ID: agm005572979 · Space group: Cm (#8)

Basic Information

Formula
Ba2(SrPt)3
Alex-ID
agm005572979
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
655.28
ų
Cell a
6.1887
Å
Cell b
7.7448
Å
Cell c
14.9174
Å
α angle
91.18
°
β angle
90.00
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(SrPt)3
Ba
4.00 · 25.0%
Sr
6.00 · 37.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.5963
eV/atom
Corrected total energy
-63.8964
eV
Raw total energy
-63.8964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
10.1557
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C3_245_spg8

Decomposition

Sr3Pt2 Ba2Pt

Computed at

2023-06-06 08:10:53.488142

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: agm005572979).

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 agm005572979
data_agm005572979
_cell_length_a     6.18872
_cell_length_b     7.74480
_cell_length_c     14.91740
_cell_angle_alpha  91.18474
_cell_angle_beta   90.00000
_cell_angle_gamma  113.54945
_cell_volume       655.28230
_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 0.65960 0.31921 0.92622 1.00000
  Ba2 Ba 0.95471 0.90943 0.62492 1.00000
  Ba3 Ba 0.33606 0.67212 0.42948 1.00000
  Ba4 Ba 0.32748 0.65496 0.07161 1.00000
  Sr1 Sr 0.67668 0.35336 0.56411 1.00000
  Sr2 Sr 0.74758 0.49515 0.25082 1.00000
  Sr3 Sr 0.93777 0.87553 0.88584 1.00000
  Sr4 Sr 0.24706 0.49411 0.75204 1.00000
  Sr5 Sr 0.04914 0.09827 0.11900 1.00000
  Sr6 Sr 0.05489 0.10978 0.38201 1.00000
  Pt1 Pt 0.78128 0.56255 0.74821 1.00000
  Pt2 Pt 0.84402 0.68804 0.06345 1.00000
  Pt3 Pt 0.85130 0.70259 0.43880 1.00000
  Pt4 Pt 0.21011 0.42023 0.25081 1.00000
  Pt5 Pt 0.14268 0.28537 0.93775 1.00000
  Pt6 Pt 0.15965 0.31931 0.55927 1.00000
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