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B5(PdPt6)2

Alexandria ALEX

Alex-ID: agm005644772 · Space group: C2/m (#12)

Basic Information

Formula
B5(PdPt6)2
Alex-ID
agm005644772
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.86
ų
Cell a
5.5784
Å
Cell b
6.2975
Å
Cell c
8.5133
Å
α angle
84.98
°
β angle
90.00
°
γ angle
116.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5(PdPt6)2
B
5.00 · 26.3%
Pd
2.00 · 10.5%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.1491
eV/atom
Corrected total energy
-119.6626
eV
Raw total energy
-119.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_271_spg12

Decomposition

BPdPt2 PdPt4 BPt2

Computed at

2023-06-23 01:49:12.789841

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: agm005644772).

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 agm005644772
data_agm005644772
_cell_length_a     5.57840
_cell_length_b     6.29751
_cell_length_c     8.51330
_cell_angle_alpha  84.97676
_cell_angle_beta   89.99998
_cell_angle_gamma  116.28938
_cell_volume       266.85700
_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 0.27160 0.54320 0.61713 1.00000
  B2 B 0.34558 0.69115 0.96934 1.00000
  B3 B 1.00000 0.00000 0.50000 1.00000
  B4 B 0.65442 0.30885 0.03066 1.00000
  B5 B 0.72840 0.45680 0.38287 1.00000
  Pd1 Pd 0.74734 0.00000 0.00000 1.00000
  Pd2 Pd 0.25266 1.00000 1.00000 1.00000
  Pt1 Pt 0.06279 0.12557 0.26408 1.00000
  Pt2 Pt 0.97820 0.45516 0.84716 1.00000
  Pt3 Pt 0.47697 0.45516 0.84716 1.00000
  Pt4 Pt 0.12017 0.73334 0.43826 1.00000
  Pt5 Pt 0.61317 0.73334 0.43826 1.00000
  Pt6 Pt 0.43588 0.87176 0.72176 1.00000
  Pt7 Pt 0.56412 0.12824 0.27824 1.00000
  Pt8 Pt 0.87983 0.26666 0.56174 1.00000
  Pt9 Pt 0.38683 0.26666 0.56174 1.00000
  Pt10 Pt 0.02180 0.54484 0.15284 1.00000
  Pt11 Pt 0.52304 0.54484 0.15284 1.00000
  Pt12 Pt 0.93721 0.87443 0.73592 1.00000
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