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BaSr3Pd

Alexandria ALEX

Alex-ID: agm003147293 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Pd
Alex-ID
agm003147293
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
478.50
ų
Cell a
10.7614
Å
Cell b
10.7589
Å
Cell c
7.5855
Å
α angle
117.97
°
β angle
61.96
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Pd
Sr
6.00 · 60.0%
Ba
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-27.2554
eV
Raw total energy
-27.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
6.5396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3937_spg1

Decomposition

Sr6Pd Sr5Pd2 Ba2SrPd

Computed at

2016-03-11 06:39:15

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: agm003147293).

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 agm003147293
data_agm003147293
_cell_length_a     10.76143
_cell_length_b     10.75892
_cell_length_c     7.58554
_cell_angle_alpha  117.96684
_cell_angle_beta   61.95803
_cell_angle_gamma  70.30190
_cell_volume       478.49649
_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
  Sr1 Sr 0.82325 0.21792 0.21451 1.00000
  Sr2 Sr 0.95187 0.33369 0.71414 1.00000
  Sr3 Sr 0.07896 0.45321 0.21391 1.00000
  Sr4 Sr 0.33030 0.70123 0.21440 1.00000
  Sr5 Sr 0.21696 0.57014 0.68470 1.00000
  Sr6 Sr 0.44273 0.83539 0.72541 1.00000
  Ba1 Ba 0.70064 0.08717 0.71842 1.00000
  Ba2 Ba 0.57230 0.95939 0.21470 1.00000
  Pd1 Pd 0.58047 0.46510 0.21597 1.00000
  Pd2 Pd 0.31818 0.20830 0.21554 1.00000
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