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Ba3(Sr2Pd)2

Alexandria ALEX

Alex-ID: agm005672384 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Sr2Pd)2
Alex-ID
agm005672384
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.61
ų
Cell a
4.4193
Å
Cell b
11.3214
Å
Cell c
10.6620
Å
α angle
121.73
°
β angle
90.00
°
γ angle
101.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Sr2Pd)2
Ba
3.00 · 33.3%
Sr
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.2652
eV/atom
Corrected total energy
-25.2983
eV
Raw total energy
-25.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
6.5601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_767_spg12

Decomposition

Sr6Pd Sr5Pd2 Ba2SrPd

Computed at

2023-06-29 00:35:38.099886

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: agm005672384).

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 agm005672384
data_agm005672384
_cell_length_a     4.41933
_cell_length_b     11.32143
_cell_length_c     10.66200
_cell_angle_alpha  121.73003
_cell_angle_beta   89.99997
_cell_angle_gamma  101.25500
_cell_volume       441.61327
_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 0.35574 0.71148 0.53914 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.64426 0.28852 0.46086 1.00000
  Sr1 Sr 0.70797 0.41594 0.10920 1.00000
  Sr2 Sr 0.07479 0.14959 0.71885 1.00000
  Sr3 Sr 0.92521 0.85041 0.28115 1.00000
  Sr4 Sr 0.29203 0.58406 0.89080 1.00000
  Pd1 Pd 0.31977 0.63954 0.21266 1.00000
  Pd2 Pd 0.68023 0.36046 0.78734 1.00000
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