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PuGaCu

Alexandria ALEX

Alex-ID: agm002267390 · Space group: Pnma (#62)

Basic Information

Formula
PuGaCu
Alex-ID
agm002267390
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
202.82
ų
Cell a
3.4618
Å
Cell b
7.6630
Å
Cell c
7.6456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaCu
Cu
4.00 · 33.3%
Ga
4.00 · 33.3%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-86.7130
eV
Raw total energy
-86.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0861
eV
DOS at Fermi level
6.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PuGaCu

Computed at

2018-11-01 09:35:56

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: agm002267390).

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 agm002267390
data_agm002267390
_cell_length_a     3.46183
_cell_length_b     7.66301
_cell_length_c     7.64561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.82276
_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
  Cu1 Cu 0.25000 0.87649 0.07588 1.00000
  Cu2 Cu 0.75000 0.12351 0.92412 1.00000
  Cu3 Cu 0.25000 0.37649 0.42412 1.00000
  Cu4 Cu 0.75000 0.62351 0.57588 1.00000
  Ga1 Ga 0.25000 0.19607 0.14758 1.00000
  Ga2 Ga 0.75000 0.30393 0.64758 1.00000
  Ga3 Ga 0.25000 0.69607 0.35242 1.00000
  Ga4 Ga 0.75000 0.80393 0.85242 1.00000
  Pu1 Pu 0.75000 0.50635 0.10090 1.00000
  Pu2 Pu 0.25000 0.99365 0.60090 1.00000
  Pu3 Pu 0.75000 0.00635 0.39910 1.00000
  Pu4 Pu 0.25000 0.49365 0.89910 1.00000
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