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Ag5PdSe3

Alexandria ALEX

Alex-ID: agm072250445 · Space group: Cm (#8)

Basic Information

Formula
Ag5PdSe3
Alex-ID
agm072250445
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.27
ų
Cell a
3.9376
Å
Cell b
5.2815
Å
Cell c
9.4063
Å
α angle
107.34
°
β angle
77.92
°
γ angle
111.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5PdSe3
Ag
5.00 · 55.6%
Pd
1.00 · 11.1%
Se
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-30.2553
eV
Raw total energy
-30.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1170_spg1

Decomposition

AgPd2Se3 Ag2Se Ag

Computed at

2024-09-24 21:33:38.350611

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: agm072250445).

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 agm072250445
data_agm072250445
_cell_length_a     3.93763
_cell_length_b     5.28146
_cell_length_c     9.40628
_cell_angle_alpha  107.33517
_cell_angle_beta   77.91527
_cell_angle_gamma  111.82996
_cell_volume       172.26627
_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 0.66165 0.55588 0.01087 1.00000
  Ag2 Ag 0.01794 0.80797 0.55007 1.00000
  Ag3 Ag 0.69214 0.93782 0.33115 1.00000
  Ag4 Ag 0.01088 0.47383 0.22953 1.00000
  Ag5 Ag 0.31336 0.60734 0.75861 1.00000
  Pd1 Pd 0.98214 0.07808 0.89246 1.00000
  Se1 Se 0.36139 0.38592 0.43918 1.00000
  Se2 Se 0.61348 0.17100 0.72303 1.00000
  Se3 Se 0.34703 0.98215 0.06510 1.00000
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