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Sb2Pd6Se

Alexandria ALEX

Alex-ID: agm003501293 · Space group: P-62m (#189)

Basic Information

Formula
Sb2Pd6Se
Alex-ID
agm003501293
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
156.16
ų
Cell a
3.2653
Å
Cell b
7.4312
Å
Cell c
7.4312
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pd6Se
Sb
2.00 · 22.2%
Pd
6.00 · 66.7%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-45.8524
eV
Raw total energy
-45.8524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.7729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Sb3Pd8 SbPdSe PdSe

Computed at

2022-03-10 20:26:49.107257

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: agm003501293).

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 agm003501293
data_agm003501293
_cell_length_a     3.26532
_cell_length_b     7.43118
_cell_length_c     7.43125
_cell_angle_alpha  119.99969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.16243
_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 0.00000 0.33334 0.66667 1.00000
  Sb2 Sb 0.00000 0.66668 0.33333 1.00000
  Pd1 Pd 0.50000 0.62348 0.00000 1.00000
  Pd2 Pd 0.50000 0.37652 0.37652 1.00000
  Pd3 Pd 0.50000 0.00000 0.62348 1.00000
  Pd4 Pd 0.00000 0.28659 0.00000 1.00000
  Pd5 Pd 0.00000 0.71341 0.71342 1.00000
  Pd6 Pd 0.00000 1.00000 0.28658 1.00000
  Se1 Se 0.50000 0.00001 0.00000 1.00000
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