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Sr3Cd2Pd

Alexandria ALEX

Alex-ID: agm033373248 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sr3Cd2Pd
Alex-ID
agm033373248
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
408.43
ų
Cell a
4.4516
Å
Cell b
8.4157
Å
Cell c
10.9019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd2Pd
Sr
6.00 · 50.0%
Cd
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-28.3976
eV
Raw total energy
-28.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
9.2337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5746_spg26

Decomposition

SrCd Sr2CdPd2 Sr5CdPd2

Computed at

2025-04-14 08:43:42

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: agm033373248).

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 agm033373248
data_agm033373248
_cell_length_a     4.45164
_cell_length_b     8.41569
_cell_length_c     10.90194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.42628
_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 0.50000 0.39828 0.97984 1.00000
  Sr2 Sr 0.50000 0.89828 0.02016 1.00000
  Sr3 Sr 0.00000 0.65902 0.71552 1.00000
  Sr4 Sr 0.00000 0.15902 0.28448 1.00000
  Sr5 Sr 0.50000 0.30108 0.57110 1.00000
  Sr6 Sr 0.50000 0.80108 0.42890 1.00000
  Cd1 Cd 0.00000 0.66632 0.18263 1.00000
  Cd2 Cd 0.00000 0.16632 0.81737 1.00000
  Cd3 Cd 0.50000 0.45762 0.28015 1.00000
  Cd4 Cd 0.50000 0.95762 0.71985 1.00000
  Pd1 Pd 0.00000 0.51639 0.43438 1.00000
  Pd2 Pd 0.00000 0.01639 0.56562 1.00000
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