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Sr4Ag2Pd

Alexandria ALEX

Alex-ID: agm005996560 · Space group: C2/m (#12)

Basic Information

Formula
Sr4Ag2Pd
Alex-ID
agm005996560
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.37
ų
Cell a
4.6772
Å
Cell b
6.6645
Å
Cell c
8.4751
Å
α angle
102.53
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ag2Pd
Sr
4.00 · 57.1%
Ag
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-20.0922
eV
Raw total energy
-20.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.8949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_902_spg12

Decomposition

Sr3Pd2 Sr7Pd3 SrAg

Computed at

2023-10-16 02:45:43

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: agm005996560).

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 agm005996560
data_agm005996560
_cell_length_a     4.67725
_cell_length_b     6.66453
_cell_length_c     8.47510
_cell_angle_alpha  102.52797
_cell_angle_beta   106.01808
_cell_angle_gamma  90.00000
_cell_volume       247.37485
_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 0.15441 0.81724 0.30883 1.00000
  Sr2 Sr 0.84559 0.18276 0.69117 1.00000
  Sr3 Sr 0.41795 0.72648 0.83591 1.00000
  Sr4 Sr 0.58205 0.27352 0.16409 1.00000
  Ag1 Ag 0.23505 0.36579 0.47010 1.00000
  Ag2 Ag 0.76495 0.63421 0.52990 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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