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BPt2

Alexandria ALEX

Alex-ID: agm005540975 · Space group: P2_1/c (#14)

Basic Information

Formula
BPt2
Alex-ID
agm005540975
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
158.48
ų
Cell a
6.8976
Å
Cell b
5.5277
Å
Cell c
5.3390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPt2
B
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.2137
eV/atom
Corrected total energy
-77.9782
eV
Raw total energy
-77.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
1.8646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_156_spg14

Decomposition

BPt2

Computed at

2023-05-28 10:17:35.093359

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: agm005540975).

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 agm005540975
data_agm005540975
_cell_length_a     6.89760
_cell_length_b     5.52766
_cell_length_c     5.33896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.87554
_cell_volume       158.47517
_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 0.27902 0.57393 0.54263 1.00000
  B2 B 0.72098 0.92607 0.04263 1.00000
  B3 B 0.72098 0.42607 0.45737 1.00000
  B4 B 0.27902 0.07393 0.95737 1.00000
  Pt1 Pt 0.54124 0.03308 0.75075 1.00000
  Pt2 Pt 0.45876 0.46692 0.25075 1.00000
  Pt3 Pt 0.45876 0.96692 0.24925 1.00000
  Pt4 Pt 0.54124 0.53308 0.74925 1.00000
  Pt5 Pt 0.02480 0.11692 0.75310 1.00000
  Pt6 Pt 0.97520 0.38308 0.25310 1.00000
  Pt7 Pt 0.97520 0.88308 0.24690 1.00000
  Pt8 Pt 0.02480 0.61692 0.74690 1.00000
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