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PuTh2Pt3

Alexandria ALEX

Alex-ID: agm005755854 · Space group: I4/mmm (#139)

Basic Information

Formula
PuTh2Pt3
Alex-ID
agm005755854
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.26
ų
Cell a
4.2165
Å
Cell b
4.2169
Å
Cell c
9.1739
Å
α angle
103.29
°
β angle
103.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh2Pt3
Pu
1.00 · 16.7%
Th
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0698
eV/atom
Corrected total energy
-53.8594
eV
Raw total energy
-53.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.8997
Total magnetisation
5.4264
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PuTh2Pt3

Computed at

2023-08-29 21:27:51.138156

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: agm005755854).

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 agm005755854
data_agm005755854
_cell_length_a     4.21646
_cell_length_b     4.21692
_cell_length_c     9.17394
_cell_angle_alpha  103.28690
_cell_angle_beta   103.28828
_cell_angle_gamma  90.00022
_cell_volume       154.25989
_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 0.43390 0.43622 0.87397 1.00000
  Th1 Th 0.10051 0.10157 0.20622 1.00000
  Th2 Th 0.76825 0.76933 0.54170 1.00000
  Pt1 Pt 0.93386 0.93627 0.87395 1.00000
  Pt2 Pt 0.26777 0.26873 0.54066 1.00000
  Pt3 Pt 0.60106 0.60201 0.20725 1.00000
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