Navigation

HEAS Data Platform · Materials Science Database

Pu4(Ga8Pt3)3

Alexandria ALEX

Alex-ID: agm008602275 · Space group: P-1 (#2)

Basic Information

Formula
Pu4(Ga8Pt3)3
Alex-ID
agm008602275
Elements
3
Sites
37
Space group
P-1 (#2)
Crystal system
triclinic
Volume
655.45
ų
Cell a
7.5971
Å
Cell b
7.5992
Å
Cell c
13.3553
Å
α angle
84.60
°
β angle
100.94
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4(Ga8Pt3)3
Pu
4.00 · 10.8%
Ga
24.00 · 64.9%
Pt
9.00 · 24.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6012
eV/atom
Corrected total energy
-207.1190
eV
Raw total energy
-207.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
51.5500
Total magnetisation
21.3475
μB

Additional Information

Prototype ID

A4B9C24_1_spg2

Decomposition

Pu4(Ga8Pt3)3

Computed at

2024-10-04 01:35:14.206072

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: agm008602275).

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 agm008602275
data_agm008602275
_cell_length_a     7.59709
_cell_length_b     7.59916
_cell_length_c     13.35531
_cell_angle_alpha  84.59800
_cell_angle_beta   100.94296
_cell_angle_gamma  120.01996
_cell_volume       655.45181
_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 0.43685 0.83338 0.80805 1.00000
  Pu2 Pu 0.56315 0.16662 0.19195 1.00000
  Pu3 Pu 0.76953 0.50088 0.80818 1.00000
  Pu4 Pu 0.23047 0.49912 0.19182 1.00000
  Ga1 Ga 0.48463 0.16678 0.94076 1.00000
  Ga2 Ga 0.51537 0.83322 0.05924 1.00000
  Ga3 Ga 0.01930 0.16545 0.55997 1.00000
  Ga4 Ga 0.98070 0.83455 0.44003 1.00000
  Ga5 Ga 0.35295 0.83305 0.55854 1.00000
  Ga6 Ga 0.64705 0.16695 0.44146 1.00000
  Ga7 Ga 0.61125 0.83369 0.32515 1.00000
  Ga8 Ga 0.38875 0.16631 0.67485 1.00000
  Ga9 Ga 0.05791 0.49782 0.67487 1.00000
  Ga10 Ga 0.94209 0.50218 0.32513 1.00000
  Ga11 Ga 0.72762 0.83568 0.67512 1.00000
  Ga12 Ga 0.27238 0.16432 0.32488 1.00000
  Ga13 Ga 0.14695 0.50475 0.94071 1.00000
  Ga14 Ga 0.85305 0.49525 0.05929 1.00000
  Ga15 Ga 0.80989 0.82898 0.94264 1.00000
  Ga16 Ga 0.19011 0.17102 0.05736 1.00000
  Ga17 Ga 0.31420 0.50003 0.44135 1.00000
  Ga18 Ga 0.68580 0.49997 0.55865 1.00000
  Ga19 Ga 0.09868 0.83357 0.18258 1.00000
  Ga20 Ga 0.90132 0.16643 0.81742 1.00000
  Ga21 Ga 0.31024 0.37128 0.81685 1.00000
  Ga22 Ga 0.68976 0.62872 0.18315 1.00000
  Ga23 Ga 0.10576 0.96149 0.81775 1.00000
  Ga24 Ga 0.89424 0.03851 0.18225 1.00000
  Pt1 Pt 0.38107 0.50223 0.63696 1.00000
  Pt2 Pt 0.61893 0.49777 0.36304 1.00000
  Pt3 Pt 0.16793 0.83257 0.00037 1.00000
  Pt4 Pt 0.83207 0.16743 0.99963 1.00000
  Pt5 Pt 0.29053 0.83343 0.36276 1.00000
  Pt6 Pt 0.70947 0.16657 0.63724 1.00000
  Pt7 Pt 0.04559 0.83045 0.63702 1.00000
  Pt8 Pt 0.95441 0.16955 0.36298 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link