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BaSr3Pd

Alexandria ALEX

Alex-ID: agm003147299 · Space group: P2 (#3)

Basic Information

Formula
BaSr3Pd
Alex-ID
agm003147299
Elements
3
Sites
10
Space group
P2 (#3)
Crystal system
monoclinic
Volume
480.34
ų
Cell a
7.6222
Å
Cell b
7.6975
Å
Cell c
8.7427
Å
α angle
89.98
°
β angle
89.97
°
γ angle
110.54
°

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
0.0268
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-27.2065
eV
Raw total energy
-27.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
4.1132
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_1696_spg7

Decomposition

Sr6Pd Sr5Pd2 Ba2SrPd

Computed at

2016-03-11 05:43:50

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: agm003147299).

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 agm003147299
data_agm003147299
_cell_length_a     7.62217
_cell_length_b     7.69752
_cell_length_c     8.74272
_cell_angle_alpha  89.97671
_cell_angle_beta   89.96861
_cell_angle_gamma  110.53921
_cell_volume       480.34378
_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 0.44272 0.48799 0.24798 1.00000
  Sr2 Sr 0.93693 0.48014 0.00314 1.00000
  Sr3 Sr 0.44989 0.48438 0.75288 1.00000
  Sr4 Sr 0.92712 0.97875 0.24815 1.00000
  Sr5 Sr 0.43226 0.98591 0.00317 1.00000
  Sr6 Sr 0.91898 0.98126 0.75297 1.00000
  Ba1 Ba 0.43724 0.98193 0.50679 1.00000
  Ba2 Ba 0.93263 0.48488 0.50673 1.00000
  Pd1 Pd 0.68462 0.73310 0.49413 1.00000
  Pd2 Pd 0.68480 0.23319 0.76855 1.00000
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