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Pu3Cd2GaPt3

Alexandria ALEX

Alex-ID: agm033581183 · Space group: Amm2 (#38)

Basic Information

Formula
Pu3Cd2GaPt3
Alex-ID
agm033581183
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
194.96
ų
Cell a
7.4805
Å
Cell b
4.0060
Å
Cell c
7.4733
Å
α angle
90.00
°
β angle
119.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cd2GaPt3
Pu
3.00 · 33.3%
Cd
2.00 · 22.2%
Ga
1.00 · 11.1%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.6315
eV/atom
Corrected total energy
-71.8199
eV
Raw total energy
-71.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
34.4490
Total magnetisation
5.3753
μB

Additional Information

Prototype ID

AB2C3D3_100_spg1

Decomposition

PuCdPt PuGaPt

Computed at

2025-02-02 02:29:49

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: agm033581183).

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 agm033581183
data_agm033581183
_cell_length_a     7.48053
_cell_length_b     4.00599
_cell_length_c     7.47326
_cell_angle_alpha  90.00000
_cell_angle_beta   119.47736
_cell_angle_gamma  90.00000
_cell_volume       194.96021
_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 0.42329 0.50000 0.00084 1.00000
  Pu2 Pu 0.99846 0.50000 0.40669 1.00000
  Pu3 Pu 0.59045 0.50000 0.59208 1.00000
  Cd1 Cd 0.00672 0.00000 0.75455 1.00000
  Cd2 Cd 0.25125 0.00000 0.24479 1.00000
  Ga1 Ga 0.74475 0.00000 0.99921 1.00000
  Pt1 Pt 0.34938 0.00000 0.67593 1.00000
  Pt2 Pt 0.67272 0.00000 0.32638 1.00000
  Pt3 Pt 0.96308 0.50000 0.99953 1.00000
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