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Ag2SnPd4

Alexandria ALEX

Alex-ID: agm003452138 · Space group: R-3m (#166)

Basic Information

Formula
Ag2SnPd4
Alex-ID
agm003452138
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.61
ų
Cell a
4.5085
Å
Cell b
4.5085
Å
Cell c
7.7557
Å
α angle
73.10
°
β angle
73.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SnPd4
Ag
2.00 · 28.6%
Sn
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2371
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-30.9866
eV
Raw total energy
-30.9866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0601
eV
DOS at Fermi level
1.4132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ag2Pd SnPd3

Computed at

2022-02-18 17:50:26.748488

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: agm003452138).

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 agm003452138
data_agm003452138
_cell_length_a     4.50850
_cell_length_b     4.50850
_cell_length_c     7.75571
_cell_angle_alpha  73.10272
_cell_angle_beta   73.10272
_cell_angle_gamma  60.00000
_cell_volume       128.60751
_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
  Ag1 Ag 0.75446 0.75446 0.73662 1.00000
  Ag2 Ag 0.24554 0.24554 0.26338 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87616 0.87616 0.37152 1.00000
  Pd2 Pd 0.12384 0.12384 0.62848 1.00000
  Pd3 Pd 0.62518 0.62518 0.12447 1.00000
  Pd4 Pd 0.37482 0.37482 0.87553 1.00000
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