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NaBPd6

Alexandria ALEX

Alex-ID: agm003776166 · Space group: R-3m (#166)

Basic Information

Formula
NaBPd6
Alex-ID
agm003776166
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.46
ų
Cell a
5.1284
Å
Cell b
5.1284
Å
Cell c
5.1284
Å
α angle
100.91
°
β angle
100.91
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBPd6
Na
1.00 · 12.5%
B
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-39.4793
eV
Raw total energy
-39.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

NaBPd3 BPd5 NaPd2

Computed at

2022-04-19 21:50:21.064803

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: agm003776166).

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 agm003776166
data_agm003776166
_cell_length_a     5.12841
_cell_length_b     5.12841
_cell_length_c     5.12841
_cell_angle_alpha  100.90566
_cell_angle_beta   100.90566
_cell_angle_gamma  100.90566
_cell_volume       126.46240
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.21601 0.60321 0.21601 1.00000
  Pd2 Pd 0.21601 0.21601 0.60321 1.00000
  Pd3 Pd 0.78399 0.39679 0.78399 1.00000
  Pd4 Pd 0.39679 0.78399 0.78399 1.00000
  Pd5 Pd 0.78399 0.78399 0.39679 1.00000
  Pd6 Pd 0.60321 0.21601 0.21601 1.00000
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