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Ba8ScPd4

Alexandria ALEX

Alex-ID: agm097423735 · Space group: Pm (#6)

Basic Information

Formula
Ba8ScPd4
Alex-ID
agm097423735
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
566.22
ų
Cell a
4.4743
Å
Cell b
11.9101
Å
Cell c
10.9289
Å
α angle
76.47
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8ScPd4
Ba
8.00 · 61.5%
Sc
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-46.2364
eV
Raw total energy
-46.2364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
11.1816
Total magnetisation
-0.6659
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Ba2Pd ScPd Ba3Pd

Computed at

2025-06-18 17:47:35

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: agm097423735).

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 agm097423735
data_agm097423735
_cell_length_a     4.47425
_cell_length_b     11.91007
_cell_length_c     10.92886
_cell_angle_alpha  76.46754
_cell_angle_beta   90.00082
_cell_angle_gamma  89.98531
_cell_volume       566.21534
_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 0.27022 0.34878 0.10304 1.00000
  Ba2 Ba 0.26895 0.69407 0.07817 1.00000
  Ba3 Ba 0.26961 0.59616 0.72072 1.00000
  Ba4 Ba 0.26910 0.14867 0.48449 1.00000
  Ba5 Ba 0.76893 0.86943 0.37080 1.00000
  Ba6 Ba 0.76964 0.47763 0.41088 1.00000
  Ba7 Ba 0.76957 0.27192 0.80455 1.00000
  Ba8 Ba 0.76894 0.90381 0.77466 1.00000
  Sc1 Sc 0.26835 0.02183 0.05547 1.00000
  Pd1 Pd 0.76852 0.90115 0.06922 1.00000
  Pd2 Pd 0.76972 0.52185 0.94688 1.00000
  Pd3 Pd 0.26960 0.36965 0.60190 1.00000
  Pd4 Pd 0.26885 0.87504 0.57924 1.00000
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