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Pr(BPt3)2

Alexandria ALEX

Alex-ID: agm005676471 · Space group: Fd-3m (#227)

Basic Information

Formula
Pr(BPt3)2
Alex-ID
agm005676471
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
311.98
ų
Cell a
7.6128
Å
Cell b
7.6128
Å
Cell c
7.6128
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(BPt3)2
Pr
2.00 · 11.1%
B
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.5000
eV/atom
Corrected total energy
-118.3340
eV
Raw total energy
-118.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Pr(BPt3)2

Computed at

2023-07-06 11:11:31.513927

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: agm005676471).

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 agm005676471
data_agm005676471
_cell_length_a     7.61282
_cell_length_b     7.61282
_cell_length_c     7.61282
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       311.97603
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.75000 1.00000
  B1 B 0.12500 0.12500 0.12500 1.00000
  B2 B 0.12500 0.62500 0.12500 1.00000
  B3 B 0.12500 0.12500 0.62500 1.00000
  B4 B 0.62500 0.12500 0.12500 1.00000
  Pt1 Pt 0.21377 0.21377 0.78623 1.00000
  Pt2 Pt 0.78623 0.78623 0.21377 1.00000
  Pt3 Pt 0.21377 0.78623 0.21377 1.00000
  Pt4 Pt 0.21377 0.78623 0.78623 1.00000
  Pt5 Pt 0.46377 0.46377 0.03623 1.00000
  Pt6 Pt 0.46377 0.03623 0.03623 1.00000
  Pt7 Pt 0.78623 0.21377 0.78623 1.00000
  Pt8 Pt 0.03623 0.03623 0.46377 1.00000
  Pt9 Pt 0.46377 0.03623 0.46377 1.00000
  Pt10 Pt 0.03623 0.46377 0.46377 1.00000
  Pt11 Pt 0.78623 0.21377 0.21377 1.00000
  Pt12 Pt 0.03623 0.46377 0.03623 1.00000
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