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SrPd

Alexandria ALEX

Alex-ID: agm010164262 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrPd
Alex-ID
agm010164262
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
222.16
ų
Cell a
11.8804
Å
Cell b
11.8804
Å
Cell c
11.8804
Å
α angle
158.65
°
β angle
158.65
°
γ angle
30.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPd
Sr
4.00 · 50.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-32.2819
eV
Raw total energy
-32.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2717
eV
DOS at Fermi level
3.6117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9805_spg141

Decomposition

SrPd

Computed at

2024-03-18 09:02:32.537478

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: agm010164262).

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 agm010164262
data_agm010164262
_cell_length_a     11.88035
_cell_length_b     11.88035
_cell_length_c     11.88035
_cell_angle_alpha  158.64741
_cell_angle_beta   158.64741
_cell_angle_gamma  30.37721
_cell_volume       222.16190
_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 0.44482 0.94482 0.50000 1.00000
  Sr2 Sr 0.69482 0.69482 0.00000 1.00000
  Sr3 Sr 0.30518 0.30518 0.00000 1.00000
  Sr4 Sr 0.05518 0.55518 0.50000 1.00000
  Pd1 Pd 0.58842 0.08842 0.50000 1.00000
  Pd2 Pd 0.83842 0.83842 0.00000 1.00000
  Pd3 Pd 0.16158 0.16158 0.00000 1.00000
  Pd4 Pd 0.91158 0.41158 0.50000 1.00000
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