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Pu3(Co4B3)2

Alexandria ALEX

Alex-ID: agm008198580 · Space group: Fmmm (#69)

Basic Information

Formula
Pu3(Co4B3)2
Alex-ID
agm008198580
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
189.63
ų
Cell a
9.3641
Å
Cell b
8.5683
Å
Cell c
5.2171
Å
α angle
81.67
°
β angle
64.87
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(Co4B3)2
Pu
3.00 · 17.6%
Co
8.00 · 47.1%
B
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-146.2950
eV
Raw total energy
-146.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
30.2316
Total magnetisation
15.9432
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Pu3(Co4B3)2

Computed at

2024-11-01 14:13:41.630581

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: agm008198580).

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 agm008198580
data_agm008198580
_cell_length_a     9.36409
_cell_length_b     8.56830
_cell_length_c     5.21711
_cell_angle_alpha  81.67292
_cell_angle_beta   64.87316
_cell_angle_gamma  33.45391
_cell_volume       189.63183
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.67728 0.67728 0.32272 1.00000
  Pu3 Pu 0.32272 0.32272 0.67728 1.00000
  Co1 Co 0.91686 0.91686 0.08314 1.00000
  Co2 Co 0.08752 0.08752 0.41248 1.00000
  Co3 Co 0.58752 0.58752 0.91248 1.00000
  Co4 Co 0.41248 0.41248 0.08752 1.00000
  Co5 Co 0.08314 0.08314 0.91686 1.00000
  Co6 Co 0.75000 0.75000 0.75000 1.00000
  Co7 Co 0.91248 0.91248 0.58752 1.00000
  Co8 Co 0.25000 0.25000 0.25000 1.00000
  B1 B 0.01781 0.32661 0.67339 1.00000
  B2 B 0.98219 0.67339 0.32661 1.00000
  B3 B 0.67339 0.98219 0.01781 1.00000
  B4 B 0.83010 0.16990 0.83010 1.00000
  B5 B 0.32661 0.01781 0.98219 1.00000
  B6 B 0.16990 0.83010 0.16990 1.00000
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