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BPdPt

Alexandria ALEX

Alex-ID: agm002137992 · Space group: Fdd2 (#43)

Basic Information

Formula
BPdPt
Alex-ID
agm002137992
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
155.89
ų
Cell a
5.5630
Å
Cell b
5.5630
Å
Cell c
6.2183
Å
α angle
109.24
°
β angle
109.24
°
γ angle
105.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPdPt
B
4.00 · 33.3%
Pd
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-74.8718
eV
Raw total energy
-74.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
1.8756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_235_spg43

Decomposition

BPdPt

Computed at

2018-06-11 01:38:51

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: agm002137992).

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 agm002137992
data_agm002137992
_cell_length_a     5.56303
_cell_length_b     5.56303
_cell_length_c     6.21834
_cell_angle_alpha  109.24350
_cell_angle_beta   109.24353
_cell_angle_gamma  105.26544
_cell_volume       155.89225
_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 0.04168 0.93909 0.54533 1.00000
  B2 B 0.68909 0.29168 0.04533 1.00000
  B3 B 0.39377 0.49636 0.45468 1.00000
  B4 B 0.24636 0.64377 0.95468 1.00000
  Pd1 Pd 0.96212 0.12200 0.24055 1.00000
  Pd2 Pd 0.47157 0.13144 0.25945 1.00000
  Pd3 Pd 0.87200 0.21212 0.74055 1.00000
  Pd4 Pd 0.88144 0.72157 0.75945 1.00000
  Pt1 Pt 0.09815 0.63697 0.23653 1.00000
  Pt2 Pt 0.38697 0.34816 0.73653 1.00000
  Pt3 Pt 0.61162 0.65043 0.26347 1.00000
  Pt4 Pt 0.40043 0.86162 0.76347 1.00000
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