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ZnPd2Se3

Alexandria ALEX

Alex-ID: agm005839799 · Space group: P-3m1 (#164)

Basic Information

Formula
ZnPd2Se3
Alex-ID
agm005839799
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
239.19
ų
Cell a
4.9754
Å
Cell b
7.4507
Å
Cell c
7.4507
Å
α angle
120.00
°
β angle
89.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd2Se3
Zn
2.00 · 16.7%
Pd
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-48.1005
eV
Raw total energy
-48.1005
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.2671
eV
DOS at Fermi level
2.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

PdSe ZnSe

Computed at

2023-08-25 12:29:27.194846

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: agm005839799).

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 agm005839799
data_agm005839799
_cell_length_a     4.97544
_cell_length_b     7.45072
_cell_length_c     7.45072
_cell_angle_alpha  120.00213
_cell_angle_beta   89.98357
_cell_angle_gamma  90.01629
_cell_volume       239.19360
_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
  Zn1 Zn 0.35162 0.33327 0.66662 1.00000
  Zn2 Zn 0.64838 0.66673 0.33338 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.73718 0.17521 0.82481 1.00000
  Se2 Se 0.73703 0.64935 0.82472 1.00000
  Se3 Se 0.73703 0.17529 0.35065 1.00000
  Se4 Se 0.26297 0.82471 0.64935 1.00000
  Se5 Se 0.26282 0.82479 0.17519 1.00000
  Se6 Se 0.26297 0.35065 0.17528 1.00000
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