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As2Pd6Se

Alexandria ALEX

Alex-ID: agm005774298 · Space group: C2/m (#12)

Basic Information

Formula
As2Pd6Se
Alex-ID
agm005774298
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.61
ų
Cell a
3.7956
Å
Cell b
4.7505
Å
Cell c
9.0795
Å
α angle
85.84
°
β angle
90.00
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Pd6Se
As
2.00 · 22.2%
Pd
6.00 · 66.7%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-46.4802
eV
Raw total energy
-46.4802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
4.5088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_679_spg12

Decomposition

AsPd3 AsPd2 PdSe

Computed at

2023-07-06 11:08:18.869279

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: agm005774298).

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 agm005774298
data_agm005774298
_cell_length_a     3.79561
_cell_length_b     4.75053
_cell_length_c     9.07955
_cell_angle_alpha  85.83923
_cell_angle_beta   90.00000
_cell_angle_gamma  113.54653
_cell_volume       149.61246
_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
  As1 As 0.23122 0.46245 0.21027 1.00000
  As2 As 0.76878 0.53755 0.78973 1.00000
  Pd1 Pd 0.80742 0.61483 0.38042 1.00000
  Pd2 Pd 0.19258 0.38517 0.61958 1.00000
  Pd3 Pd 0.85110 0.70221 0.05534 1.00000
  Pd4 Pd 0.14890 0.29779 0.94466 1.00000
  Pd5 Pd 0.53417 0.06835 0.20170 1.00000
  Pd6 Pd 0.46583 0.93165 0.79830 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
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