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AcPu2Pt3

Alexandria ALEX

Alex-ID: agm039384652 · Space group: Cmmm (#65)

Basic Information

Formula
AcPu2Pt3
Alex-ID
agm039384652
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.62
ų
Cell a
5.0738
Å
Cell b
3.6251
Å
Cell c
8.0452
Å
α angle
90.00
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPu2Pt3
Ac
1.00 · 16.7%
Pu
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.7644
eV/atom
Corrected total energy
-55.6229
eV
Raw total energy
-55.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.9317
Total magnetisation
11.2354
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

PuPt AcPt

Computed at

2025-04-14 06:08:46

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: agm039384652).

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 agm039384652
data_agm039384652
_cell_length_a     5.07376
_cell_length_b     3.62506
_cell_length_c     8.04519
_cell_angle_alpha  90.00000
_cell_angle_beta   108.13898
_cell_angle_gamma  90.00000
_cell_volume       140.61910
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.16574 0.00000 0.33738 1.00000
  Pu2 Pu 0.83426 0.00000 0.66262 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.67198 0.50000 0.35270 1.00000
  Pt3 Pt 0.32802 0.50000 0.64730 1.00000
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