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Pu3GaHC

Alexandria ALEX

Alex-ID: agm006804447 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu3GaHC
Alex-ID
agm006804447
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.66
ų
Cell a
3.4960
Å
Cell b
6.2605
Å
Cell c
10.1392
Å
α angle
67.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3GaHC
Pu
6.00 · 50.0%
Ga
2.00 · 16.7%
H
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-118.1990
eV
Raw total energy
-118.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
37.7590
Total magnetisation
10.2898
μB

Additional Information

Prototype ID

ABCD3_986_spg2

Decomposition

Pu2H5 Pu3C2 PuGa Pu

Computed at

2024-05-29 12:09:00.801875

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: agm006804447).

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 agm006804447
data_agm006804447
_cell_length_a     3.49596
_cell_length_b     6.26051
_cell_length_c     10.13921
_cell_angle_alpha  67.93697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.66139
_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 0.25000 0.13584 0.60520 1.00000
  Pu2 Pu 0.75000 0.68780 0.86400 1.00000
  Pu3 Pu 0.75000 0.23526 0.87256 1.00000
  Pu4 Pu 0.75000 0.86416 0.39480 1.00000
  Pu5 Pu 0.25000 0.76474 0.12744 1.00000
  Pu6 Pu 0.25000 0.31220 0.13600 1.00000
  Ga1 Ga 0.75000 0.40524 0.35516 1.00000
  Ga2 Ga 0.25000 0.59476 0.64484 1.00000
  H1 H 0.25000 0.09348 0.38338 1.00000
  H2 H 0.75000 0.90652 0.61662 1.00000
  C1 C 0.25000 0.95742 0.86579 1.00000
  C2 C 0.75000 0.04258 0.13421 1.00000
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