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BPt3

Alexandria ALEX

Alex-ID: agm003296465 · Space group: I-4 (#82)

Basic Information

Formula
BPt3
Alex-ID
agm003296465
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
231.01
ų
Cell a
5.3816
Å
Cell b
7.0827
Å
Cell c
7.0827
Å
α angle
81.70
°
β angle
67.67
°
γ angle
67.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPt3
B
4.00 · 25.0%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-100.7779
eV
Raw total energy
-100.7779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
7.5691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1735_spg82

Decomposition

BPt2 Pt

Computed at

2022-01-17 09:08:02.115592

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: agm003296465).

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 agm003296465
data_agm003296465
_cell_length_a     5.38163
_cell_length_b     7.08274
_cell_length_c     7.08274
_cell_angle_alpha  81.70136
_cell_angle_beta   67.67180
_cell_angle_gamma  67.67180
_cell_volume       231.00524
_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 0.88382 0.22972 0.73655 1.00000
  B2 B 0.85009 0.77028 0.26345 1.00000
  B3 B 0.37963 0.73655 0.77028 1.00000
  B4 B 0.88646 0.26345 0.22972 1.00000
  Pt1 Pt 0.40031 0.02512 0.79623 1.00000
  Pt2 Pt 0.22167 0.97488 0.20377 1.00000
  Pt3 Pt 0.80345 0.79623 0.97488 1.00000
  Pt4 Pt 0.57457 0.20377 0.02512 1.00000
  Pt5 Pt 0.48096 0.42973 0.68984 1.00000
  Pt6 Pt 0.60053 0.57027 0.31016 1.00000
  Pt7 Pt 0.82920 0.68984 0.57027 1.00000
  Pt8 Pt 0.08931 0.31016 0.42973 1.00000
  Pt9 Pt 0.10113 0.92273 0.61533 1.00000
  Pt10 Pt 0.63919 0.07727 0.38467 1.00000
  Pt11 Pt 0.28354 0.61533 0.07727 1.00000
  Pt12 Pt 0.97614 0.38467 0.92273 1.00000
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