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B6PdSe8

Alexandria ALEX

Alex-ID: agm072890396 · Space group: R-3m (#166)

Basic Information

Formula
B6PdSe8
Alex-ID
agm072890396
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.95
ų
Cell a
7.9657
Å
Cell b
7.9657
Å
Cell c
7.9657
Å
α angle
55.37
°
β angle
55.37
°
γ angle
55.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B6PdSe8
B
6.00 · 40.0%
Pd
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-73.2425
eV
Raw total energy
-73.2425
eV

Electronic Structure

Indirect band gap
0.0279
eV
Direct band gap
0.0635
eV
DOS at Fermi level
4.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_105_spg166

Decomposition

PdSe2 BSe

Computed at

2024-10-05 10:53:26.492899

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: agm072890396).

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 agm072890396
data_agm072890396
_cell_length_a     7.96571
_cell_length_b     7.96571
_cell_length_c     7.96571
_cell_angle_alpha  55.36924
_cell_angle_beta   55.36924
_cell_angle_gamma  55.36924
_cell_volume       318.95420
_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
  B1 B 0.53991 0.86708 0.53991 1.00000
  B2 B 0.86708 0.53991 0.53991 1.00000
  B3 B 0.53991 0.53991 0.86708 1.00000
  B4 B 0.46009 0.13292 0.46009 1.00000
  B5 B 0.13292 0.46009 0.46009 1.00000
  B6 B 0.46009 0.46009 0.13292 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.72770 0.72770 0.72770 1.00000
  Se2 Se 0.27230 0.27230 0.27230 1.00000
  Se3 Se 0.75017 0.28348 0.75017 1.00000
  Se4 Se 0.28348 0.75017 0.75017 1.00000
  Se5 Se 0.75017 0.75017 0.28348 1.00000
  Se6 Se 0.24983 0.71652 0.24983 1.00000
  Se7 Se 0.71652 0.24983 0.24983 1.00000
  Se8 Se 0.24983 0.24983 0.71652 1.00000
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