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Pu2B10Pt

Alexandria ALEX

Alex-ID: agm017705758 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pu2B10Pt
Alex-ID
agm017705758
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
272.07
ų
Cell a
4.1770
Å
Cell b
5.7278
Å
Cell c
11.3716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2B10Pt
Pu
4.00 · 15.4%
B
20.00 · 76.9%
Pt
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4226
eV/atom
Corrected total energy
-214.0396
eV
Raw total energy
-214.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
36.1356
Total magnetisation
20.6922
μB

Additional Information

Prototype ID

AB2C10_80_spg55

Decomposition

PuB12 Pu(BPt3)2 PuB4

Computed at

2025-03-02 06:51:55

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: agm017705758).

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 agm017705758
data_agm017705758
_cell_length_a     4.17699
_cell_length_b     5.72783
_cell_length_c     11.37162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.06740
_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
  Pu1 Pu 0.00000 0.68526 0.85787 1.00000
  Pu2 Pu 0.00000 0.31474 0.14213 1.00000
  Pu3 Pu 0.00000 0.81474 0.35787 1.00000
  Pu4 Pu 0.00000 0.18526 0.64213 1.00000
  B1 B 0.50000 0.88387 0.54362 1.00000
  B2 B 0.50000 0.11613 0.45638 1.00000
  B3 B 0.50000 0.61613 0.04362 1.00000
  B4 B 0.50000 0.38387 0.95638 1.00000
  B5 B 0.50000 0.85957 0.69794 1.00000
  B6 B 0.50000 0.14043 0.30206 1.00000
  B7 B 0.50000 0.64043 0.19794 1.00000
  B8 B 0.50000 0.35957 0.80206 1.00000
  B9 B 0.50000 0.55315 0.69418 1.00000
  B10 B 0.50000 0.44685 0.30582 1.00000
  B11 B 0.50000 0.94685 0.19418 1.00000
  B12 B 0.50000 0.05315 0.80582 1.00000
  B13 B 0.80311 0.71826 0.61967 1.00000
  B14 B 0.19689 0.28174 0.38033 1.00000
  B15 B 0.80311 0.28174 0.38033 1.00000
  B16 B 0.19689 0.78174 0.11967 1.00000
  B17 B 0.19689 0.71826 0.61967 1.00000
  B18 B 0.80311 0.21826 0.88033 1.00000
  B19 B 0.19689 0.21826 0.88033 1.00000
  B20 B 0.80311 0.78174 0.11967 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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