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Pu3Tc5B

Alexandria ALEX

Alex-ID: agm072552004 · Space group: P1 (#1)

Basic Information

Formula
Pu3Tc5B
Alex-ID
agm072552004
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.10
ų
Cell a
5.5361
Å
Cell b
4.4949
Å
Cell c
7.0757
Å
α angle
79.23
°
β angle
84.50
°
γ angle
55.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Tc5B
Pu
3.00 · 33.3%
Tc
5.00 · 55.6%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-101.1171
eV
Raw total energy
-101.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
14.9575
Total magnetisation
3.8284
μB

Additional Information

Prototype ID

AB3C5_1204_spg42

Decomposition

Tc7B3 Pu Tc

Computed at

2024-09-23 17:44:15.757039

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: agm072552004).

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 agm072552004
data_agm072552004
_cell_length_a     5.53609
_cell_length_b     4.49489
_cell_length_c     7.07566
_cell_angle_alpha  79.23112
_cell_angle_beta   84.50252
_cell_angle_gamma  55.82681
_cell_volume       143.09699
_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 0.18374 0.41146 0.30624 1.00000
  Pu2 Pu 0.65050 0.58762 0.50733 1.00000
  Pu3 Pu 0.35994 0.14555 0.65081 1.00000
  Tc1 Tc 0.00501 0.88611 0.61334 1.00000
  Tc2 Tc 0.82418 0.08283 0.22348 1.00000
  Tc3 Tc 0.49309 0.41122 0.89739 1.00000
  Tc4 Tc 0.40592 0.91031 0.10569 1.00000
  Tc5 Tc 0.91160 0.56581 0.93982 1.00000
  B1 B 0.04393 0.97946 0.92487 1.00000
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