Navigation

HEAS Data Platform · Materials Science Database

Pu2ScGa9

Alexandria ALEX

Alex-ID: agm003539293 · Space group: R-3m (#166)

Basic Information

Formula
Pu2ScGa9
Alex-ID
agm003539293
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.46
ų
Cell a
5.4157
Å
Cell b
5.4157
Å
Cell c
9.6712
Å
α angle
73.74
°
β angle
73.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ScGa9
Pu
2.00 · 16.7%
Sc
1.00 · 8.3%
Ga
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-0.2367
eV/atom
Corrected total energy
-65.1000
eV
Raw total energy
-65.1000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.9642
Total magnetisation
11.4705
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ScGa3 PuGa3

Computed at

2022-03-19 04:28:45.467898

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: agm003539293).

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 agm003539293
data_agm003539293
_cell_length_a     5.41575
_cell_length_b     5.41575
_cell_length_c     9.67121
_cell_angle_alpha  73.74019
_cell_angle_beta   73.74019
_cell_angle_gamma  60.00000
_cell_volume       232.46311
_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 0.85722 0.85722 0.42835 1.00000
  Pu2 Pu 0.14278 0.14278 0.57165 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66603 0.66603 0.00192 1.00000
  Ga2 Ga 0.33397 0.33397 0.99808 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.41413 0.41413 0.25036 1.00000
  Ga5 Ga 0.92138 0.41413 0.25036 1.00000
  Ga6 Ga 0.41413 0.92138 0.25036 1.00000
  Ga7 Ga 0.58587 0.58587 0.74964 1.00000
  Ga8 Ga 0.58587 0.07862 0.74964 1.00000
  Ga9 Ga 0.07862 0.58587 0.74964 1.00000
Get direct link