Navigation

HEAS Data Platform · Materials Science Database

Pu3(ScTi)2

Alexandria ALEX

Alex-ID: agm009452004 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(ScTi)2
Alex-ID
agm009452004
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.27
ų
Cell a
3.1816
Å
Cell b
6.6318
Å
Cell c
8.5951
Å
α angle
100.27
°
β angle
111.70
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(ScTi)2
Pu
3.00 · 42.9%
Sc
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.1530
eV/atom
Corrected total energy
-70.3778
eV
Raw total energy
-70.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
17.7797
Total magnetisation
16.7856
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

Pu Sc Ti

Computed at

2024-03-07 19:50:37.969384

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: agm009452004).

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 agm009452004
data_agm009452004
_cell_length_a     3.18158
_cell_length_b     6.63178
_cell_length_c     8.59505
_cell_angle_alpha  100.26926
_cell_angle_beta   111.69623
_cell_angle_gamma  103.86469
_cell_volume       156.27247
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.54190 0.30562 0.39024 1.00000
  Pu3 Pu 0.45810 0.69438 0.60976 1.00000
  Sc1 Sc 0.29607 0.18056 0.70572 1.00000
  Sc2 Sc 0.70393 0.81944 0.29428 1.00000
  Ti1 Ti 0.80805 0.41060 0.10300 1.00000
  Ti2 Ti 0.19195 0.58940 0.89700 1.00000
Get direct link