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Pu3Cu2Tc7

Alexandria ALEX

Alex-ID: agm101522667 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Cu2Tc7
Alex-ID
agm101522667
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.70
ų
Cell a
9.5983
Å
Cell b
9.5983
Å
Cell c
9.5983
Å
α angle
31.05
°
β angle
31.05
°
γ angle
31.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cu2Tc7
Pu
3.00 · 25.0%
Cu
2.00 · 16.7%
Tc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
0.1023
eV/atom
Corrected total energy
-122.6504
eV
Raw total energy
-122.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
28.5362
Total magnetisation
13.4904
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Pu2Cu3Tc Pu Tc

Computed at

2025-05-18 17:42:38

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: agm101522667).

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 agm101522667
data_agm101522667
_cell_length_a     9.59834
_cell_length_b     9.59834
_cell_length_c     9.59834
_cell_angle_alpha  31.04897
_cell_angle_beta   31.04897
_cell_angle_gamma  31.04897
_cell_volume       208.69598
_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 0.85701 0.85701 0.85701 1.00000
  Pu3 Pu 0.14299 0.14299 0.14299 1.00000
  Cu1 Cu 0.66595 0.66595 0.66595 1.00000
  Cu2 Cu 0.33405 0.33405 0.33405 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.41871 0.41871 0.92362 1.00000
  Tc3 Tc 0.92362 0.41871 0.41871 1.00000
  Tc4 Tc 0.41871 0.92362 0.41871 1.00000
  Tc5 Tc 0.58129 0.58129 0.07638 1.00000
  Tc6 Tc 0.58129 0.07638 0.58129 1.00000
  Tc7 Tc 0.07638 0.58129 0.58129 1.00000
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