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Pu2GaCo5B2

Alexandria ALEX

Alex-ID: agm005137903 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu2GaCo5B2
Alex-ID
agm005137903
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
248.66
ų
Cell a
3.0123
Å
Cell b
9.0855
Å
Cell c
9.0855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GaCo5B2
Pu
4.00 · 20.0%
Ga
2.00 · 10.0%
Co
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.2360
eV/atom
Corrected total energy
-166.0547
eV
Raw total energy
-166.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.3721
Total magnetisation
17.6096
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PuGa2Co Pu2Co7B3 PuGaCo Pu3(Co4B3)2

Computed at

2022-07-14 13:25:30.329292

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: agm005137903).

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 agm005137903
data_agm005137903
_cell_length_a     3.01234
_cell_length_b     9.08551
_cell_length_c     9.08551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.65827
_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 0.67905 0.17905 1.00000
  Pu2 Pu 0.00000 0.32095 0.82095 1.00000
  Pu3 Pu 0.00000 0.17905 0.32095 1.00000
  Pu4 Pu 0.00000 0.82095 0.67905 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.22978 0.06828 1.00000
  Co2 Co 0.50000 0.77022 0.93172 1.00000
  Co3 Co 0.50000 0.06828 0.77022 1.00000
  Co4 Co 0.50000 0.72978 0.43172 1.00000
  Co5 Co 0.50000 0.93172 0.22978 1.00000
  Co6 Co 0.50000 0.27022 0.56828 1.00000
  Co7 Co 0.50000 0.56828 0.72978 1.00000
  Co8 Co 0.50000 0.43172 0.27022 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11679 0.61679 1.00000
  B2 B 0.00000 0.88321 0.38321 1.00000
  B3 B 0.00000 0.61679 0.88321 1.00000
  B4 B 0.00000 0.38321 0.11679 1.00000
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