Navigation

HEAS Data Platform · Materials Science Database

B5PdPt8

Alexandria ALEX

Alex-ID: agm006114709 · Space group: C2/m (#12)

Basic Information

Formula
B5PdPt8
Alex-ID
agm006114709
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.94
ų
Cell a
3.3978
Å
Cell b
6.5100
Å
Cell c
8.8610
Å
α angle
106.70
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5PdPt8
B
5.00 · 35.7%
Pd
1.00 · 7.1%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-89.6002
eV
Raw total energy
-89.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_115_spg12

Decomposition

BPdPt B BPt2

Computed at

2023-08-11 02:00:57.601178

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: agm006114709).

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 agm006114709
data_agm006114709
_cell_length_a     3.39782
_cell_length_b     6.51003
_cell_length_c     8.86104
_cell_angle_alpha  106.69834
_cell_angle_beta   101.05366
_cell_angle_gamma  90.00000
_cell_volume       183.94042
_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 0.30339 0.71781 0.60678 1.00000
  B2 B 0.69662 0.28221 0.39323 1.00000
  B3 B 0.37142 0.30859 0.74283 1.00000
  B4 B 0.62859 0.69143 0.25717 1.00000
  B5 B 0.00000 0.00001 0.00000 1.00000
  Pd1 Pd 0.50000 0.49998 0.00000 1.00000
  Pt1 Pt 0.24363 0.16507 0.48727 1.00000
  Pt2 Pt 0.75636 0.83493 0.51273 1.00000
  Pt3 Pt 0.16909 0.49963 0.33817 1.00000
  Pt4 Pt 0.83091 0.50036 0.66182 1.00000
  Pt5 Pt 0.09139 0.83006 0.18278 1.00000
  Pt6 Pt 0.90860 0.16993 0.81720 1.00000
  Pt7 Pt 0.42825 0.83361 0.85650 1.00000
  Pt8 Pt 0.57176 0.16637 0.14351 1.00000
Get direct link