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Pu3B7Os

Alexandria ALEX

Alex-ID: agm005996683 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pu3B7Os
Alex-ID
agm005996683
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.90
ų
Cell a
3.4618
Å
Cell b
8.1308
Å
Cell c
9.3048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3B7Os
Pu
6.00 · 27.3%
B
14.00 · 63.6%
Os
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.3825
eV/atom
Corrected total energy
-210.3495
eV
Raw total energy
-210.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
39.3122
Total magnetisation
9.9446
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

Pu2B6Os PuB4 Pu

Computed at

2023-08-11 13:52:18.658215

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: agm005996683).

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 agm005996683
data_agm005996683
_cell_length_a     3.46185
_cell_length_b     8.13076
_cell_length_c     9.30479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.29154
_cell_volume       255.90241
_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 0.10811 0.21623 0.43328 1.00000
  Pu2 Pu 0.89189 0.78377 0.56672 1.00000
  Pu3 Pu 0.25176 0.50352 0.75000 1.00000
  Pu4 Pu 0.74824 0.49648 0.25000 1.00000
  Pu5 Pu 0.10811 0.21623 0.06672 1.00000
  Pu6 Pu 0.89189 0.78377 0.93328 1.00000
  B1 B 0.46149 0.92299 0.75000 1.00000
  B2 B 0.53851 0.07701 0.25000 1.00000
  B3 B 0.47720 0.95440 0.40762 1.00000
  B4 B 0.52280 0.04560 0.59238 1.00000
  B5 B 0.52280 0.04560 0.90762 1.00000
  B6 B 0.47720 0.95440 0.09238 1.00000
  B7 B 0.36524 0.73048 0.34831 1.00000
  B8 B 0.63476 0.26952 0.65169 1.00000
  B9 B 0.27404 0.54808 0.46845 1.00000
  B10 B 0.72596 0.45192 0.53155 1.00000
  B11 B 0.72596 0.45192 0.96845 1.00000
  B12 B 0.27404 0.54808 0.03155 1.00000
  B13 B 0.36524 0.73048 0.15169 1.00000
  B14 B 0.63476 0.26952 0.84831 1.00000
  Os1 Os 0.94453 0.88906 0.25000 1.00000
  Os2 Os 0.05547 0.11094 0.75000 1.00000
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