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PuCuTc

Alexandria ALEX

Alex-ID: agm005696624 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuCuTc
Alex-ID
agm005696624
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.03
ų
Cell a
5.2875
Å
Cell b
5.3811
Å
Cell c
5.3811
Å
α angle
53.73
°
β angle
60.57
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCuTc
Pu
2.00 · 33.3%
Cu
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-57.6615
eV
Raw total energy
-57.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.6648
Total magnetisation
9.3730
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pu2Cu3Tc Pu Tc

Computed at

2023-06-17 07:10:22.622115

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: agm005696624).

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 agm005696624
data_agm005696624
_cell_length_a     5.28749
_cell_length_b     5.38111
_cell_length_c     5.38111
_cell_angle_alpha  53.72556
_cell_angle_beta   60.57390
_cell_angle_gamma  60.57389
_cell_volume       103.02762
_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 0.87841 0.37159 0.37159 1.00000
  Pu2 Pu 0.12159 0.62841 0.62841 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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