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Ag2Pd6Se

Alexandria ALEX

Alex-ID: agm005770079 · Space group: C2/c (#15)

Basic Information

Formula
Ag2Pd6Se
Alex-ID
agm005770079
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.91
ų
Cell a
5.8877
Å
Cell b
7.1878
Å
Cell c
7.1878
Å
α angle
94.03
°
β angle
93.90
°
γ angle
93.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd6Se
Ag
4.00 · 22.2%
Pd
12.00 · 66.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-81.3305
eV
Raw total energy
-81.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
9.3658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Pd4Se AgPd

Computed at

2023-07-09 13:29:15.882245

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: agm005770079).

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 agm005770079
data_agm005770079
_cell_length_a     5.88774
_cell_length_b     7.18777
_cell_length_c     7.18777
_cell_angle_alpha  94.03006
_cell_angle_beta   93.90445
_cell_angle_gamma  93.90447
_cell_volume       301.91483
_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 0.19227 0.37008 0.33834 1.00000
  Ag2 Ag 0.30773 0.66166 0.62992 1.00000
  Ag3 Ag 0.80773 0.62992 0.66166 1.00000
  Ag4 Ag 0.69227 0.33834 0.37008 1.00000
  Pd1 Pd 0.47841 0.31492 0.69773 1.00000
  Pd2 Pd 0.02159 0.30227 0.68508 1.00000
  Pd3 Pd 0.52159 0.68508 0.30227 1.00000
  Pd4 Pd 0.97841 0.69773 0.31492 1.00000
  Pd5 Pd 0.73851 0.98288 0.53129 1.00000
  Pd6 Pd 0.76149 0.46871 0.01712 1.00000
  Pd7 Pd 0.26149 0.01712 0.46871 1.00000
  Pd8 Pd 0.23851 0.53129 0.98288 1.00000
  Pd9 Pd 0.40464 0.18143 0.05767 1.00000
  Pd10 Pd 0.09536 0.94233 0.81857 1.00000
  Pd11 Pd 0.59536 0.81857 0.94233 1.00000
  Pd12 Pd 0.90464 0.05767 0.18143 1.00000
  Se1 Se 0.25000 0.86599 0.13401 1.00000
  Se2 Se 0.75000 0.13401 0.86599 1.00000
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