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Sr(Ca4Pd3)2

Alexandria ALEX

Alex-ID: agm006043531 · Space group: R-3 (#148)

Basic Information

Formula
Sr(Ca4Pd3)2
Alex-ID
agm006043531
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
406.46
ų
Cell a
7.9224
Å
Cell b
7.9224
Å
Cell c
7.9224
Å
α angle
67.30
°
β angle
67.30
°
γ angle
67.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ca4Pd3)2
Sr
1.00 · 6.7%
Ca
8.00 · 53.3%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.5588
eV/atom
Corrected total energy
-57.2456
eV
Raw total energy
-57.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ca3Pd2 Sr3Pd2

Computed at

2023-08-31 00:44:47.412208

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: agm006043531).

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 agm006043531
data_agm006043531
_cell_length_a     7.92236
_cell_length_b     7.92236
_cell_length_c     7.92236
_cell_angle_alpha  67.30185
_cell_angle_beta   67.30186
_cell_angle_gamma  67.30185
_cell_volume       406.46261
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.22570 0.54824 0.89183 1.00000
  Ca2 Ca 0.10817 0.77430 0.45176 1.00000
  Ca3 Ca 0.45176 0.10817 0.77430 1.00000
  Ca4 Ca 0.66508 0.66508 0.66508 1.00000
  Ca5 Ca 0.33492 0.33492 0.33492 1.00000
  Ca6 Ca 0.54824 0.89183 0.22570 1.00000
  Ca7 Ca 0.89183 0.22570 0.54824 1.00000
  Ca8 Ca 0.77430 0.45176 0.10817 1.00000
  Pd1 Pd 0.05431 0.39376 0.71422 1.00000
  Pd2 Pd 0.28578 0.94569 0.60624 1.00000
  Pd3 Pd 0.60624 0.28578 0.94569 1.00000
  Pd4 Pd 0.39376 0.71422 0.05431 1.00000
  Pd5 Pd 0.71422 0.05431 0.39376 1.00000
  Pd6 Pd 0.94569 0.60624 0.28578 1.00000
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