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PuTh(CuSi)2

Alexandria ALEX

Alex-ID: agm004743471 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PuTh(CuSi)2
Alex-ID
agm004743471
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
118.50
ų
Cell a
4.1356
Å
Cell b
4.1356
Å
Cell c
8.0004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh(CuSi)2
Pu
1.00 · 16.7%
Th
1.00 · 16.7%
Cu
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.4549
eV/atom
Corrected total energy
-43.6494
eV
Raw total energy
-43.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2587
Total magnetisation
5.8439
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

PuCuSi Pu2Cu3Si Th3(CuSi)4 Pu3Si

Computed at

2022-07-12 03:45:44.485330

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: agm004743471).

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 agm004743471
data_agm004743471
_cell_length_a     4.13557
_cell_length_b     4.13557
_cell_length_c     8.00042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.49887
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.75464 1.00000
  Cu2 Cu 0.66667 0.33333 0.24536 1.00000
  Si1 Si 0.33333 0.66667 0.24686 1.00000
  Si2 Si 0.66667 0.33333 0.75314 1.00000
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