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PuTcP2

Alexandria ALEX

Alex-ID: agm005741397 · Space group: P2_1/c (#14)

Basic Information

Formula
PuTcP2
Alex-ID
agm005741397
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
290.28
ų
Cell a
3.8732
Å
Cell b
3.9101
Å
Cell c
19.1715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTcP2
Pu
4.00 · 25.0%
Tc
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.7180
eV/atom
Corrected total energy
-153.5594
eV
Raw total energy
-153.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
39.4737
Total magnetisation
20.8168
μB

Additional Information

Prototype ID

ABC2_334_spg62

Decomposition

TcP PuP

Computed at

2023-07-14 20:03:38.431873

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: agm005741397).

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 agm005741397
data_agm005741397
_cell_length_a     3.87321
_cell_length_b     3.91008
_cell_length_c     19.17145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  88.82459
_cell_volume       290.28238
_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 0.23527 0.71836 0.61124 1.00000
  Pu2 Pu 0.73527 0.21836 0.88876 1.00000
  Pu3 Pu 0.76473 0.28164 0.38876 1.00000
  Pu4 Pu 0.26473 0.78164 0.11124 1.00000
  Tc1 Tc 0.23582 0.21884 0.75022 1.00000
  Tc2 Tc 0.73582 0.71884 0.74978 1.00000
  Tc3 Tc 0.76418 0.78116 0.24978 1.00000
  Tc4 Tc 0.26418 0.28116 0.25022 1.00000
  P1 P 0.27768 0.19816 0.50079 1.00000
  P2 P 0.77768 0.69816 0.99921 1.00000
  P3 P 0.72232 0.80184 0.49921 1.00000
  P4 P 0.22232 0.30184 0.00079 1.00000
  P5 P 0.23621 0.71939 0.82392 1.00000
  P6 P 0.73621 0.21939 0.67608 1.00000
  P7 P 0.76379 0.28061 0.17608 1.00000
  P8 P 0.26379 0.78061 0.32392 1.00000
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