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As2PdSe4

Alexandria ALEX

Alex-ID: agm096474669 · Space group: P1 (#1)

Basic Information

Formula
As2PdSe4
Alex-ID
agm096474669
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.98
ų
Cell a
4.8348
Å
Cell b
4.6677
Å
Cell c
8.6976
Å
α angle
93.58
°
β angle
102.55
°
γ angle
76.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2PdSe4
As
2.00 · 28.6%
Pd
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-28.8737
eV
Raw total energy
-28.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3074
eV
DOS at Fermi level
2.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1216_spg166

Decomposition

AsPdSe PdSe2 As2Se3

Computed at

2025-04-10 14:01:14

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: agm096474669).

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 agm096474669
data_agm096474669
_cell_length_a     4.83481
_cell_length_b     4.66768
_cell_length_c     8.69758
_cell_angle_alpha  93.57528
_cell_angle_beta   102.55336
_cell_angle_gamma  76.11392
_cell_volume       185.97873
_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 0.16069 0.06190 0.87910 1.00000
  As2 As 0.26644 0.90193 0.47241 1.00000
  Pd1 Pd 0.03697 0.45544 0.06969 1.00000
  Se1 Se 0.76915 0.79528 0.85485 1.00000
  Se2 Se 0.85584 0.74545 0.29824 1.00000
  Se3 Se 0.01192 0.30834 0.62406 1.00000
  Se4 Se 0.39898 0.23165 0.30165 1.00000
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