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Sb3PdSe6

Alexandria ALEX

Alex-ID: agm006052002 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sb3PdSe6
Alex-ID
agm006052002
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
552.03
ų
Cell a
3.9891
Å
Cell b
14.0020
Å
Cell c
10.0990
Å
α angle
101.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3PdSe6
Sb
6.00 · 30.0%
Pd
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-81.0819
eV
Raw total energy
-81.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1529_spg11

Decomposition

SbPdSe PdSe2 Sb2Se3

Computed at

2023-09-21 21:45:00

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: agm006052002).

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 agm006052002
data_agm006052002
_cell_length_a     3.98915
_cell_length_b     14.00201
_cell_length_c     10.09897
_cell_angle_alpha  101.86957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.02815
_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
  Sb1 Sb 0.25000 0.11200 0.63224 1.00000
  Sb2 Sb 0.75000 0.88800 0.36776 1.00000
  Sb3 Sb 0.25000 0.58621 0.34380 1.00000
  Sb4 Sb 0.75000 0.41379 0.65620 1.00000
  Sb5 Sb 0.25000 0.87929 0.89502 1.00000
  Sb6 Sb 0.75000 0.12071 0.10498 1.00000
  Pd1 Pd 0.25000 0.38095 0.98116 1.00000
  Pd2 Pd 0.75000 0.61905 0.01884 1.00000
  Se1 Se 0.25000 0.30819 0.51590 1.00000
  Se2 Se 0.75000 0.69181 0.48410 1.00000
  Se3 Se 0.25000 0.95775 0.15766 1.00000
  Se4 Se 0.75000 0.04225 0.84234 1.00000
  Se5 Se 0.25000 0.90594 0.56213 1.00000
  Se6 Se 0.75000 0.09406 0.43787 1.00000
  Se7 Se 0.25000 0.70041 0.16716 1.00000
  Se8 Se 0.75000 0.29959 0.83284 1.00000
  Se9 Se 0.25000 0.52732 0.87406 1.00000
  Se10 Se 0.75000 0.47268 0.12594 1.00000
  Se11 Se 0.25000 0.25772 0.13091 1.00000
  Se12 Se 0.75000 0.74228 0.86909 1.00000
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