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Pu2Tc3B4

Alexandria ALEX

Alex-ID: agm005682282 · Space group: P2_1/c (#14)

Basic Information

Formula
Pu2Tc3B4
Alex-ID
agm005682282
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
226.17
ų
Cell a
5.9840
Å
Cell b
6.2854
Å
Cell c
6.3333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Tc3B4
Pu
4.00 · 22.2%
Tc
6.00 · 33.3%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-177.8140
eV
Raw total energy
-177.8140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
28.0351
Total magnetisation
16.6720
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

PuTcB4 Tc7B3 Pu

Computed at

2023-06-26 18:22:17.412989

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: agm005682282).

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 agm005682282
data_agm005682282
_cell_length_a     5.98405
_cell_length_b     6.28541
_cell_length_c     6.33328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.29199
_cell_volume       226.17170
_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 0.57353 0.18780 0.33436 1.00000
  Pu2 Pu 0.92647 0.81220 0.83436 1.00000
  Pu3 Pu 0.42647 0.81220 0.66564 1.00000
  Pu4 Pu 0.07353 0.18780 0.16564 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.75476 0.25107 0.82750 1.00000
  Tc4 Tc 0.74524 0.74893 0.32750 1.00000
  Tc5 Tc 0.24524 0.74893 0.17250 1.00000
  Tc6 Tc 0.25476 0.25107 0.67250 1.00000
  B1 B 0.89501 0.08324 0.54036 1.00000
  B2 B 0.60499 0.91676 0.04036 1.00000
  B3 B 0.10499 0.91676 0.45964 1.00000
  B4 B 0.39501 0.08324 0.95964 1.00000
  B5 B 0.88054 0.50425 0.11622 1.00000
  B6 B 0.61946 0.49575 0.61622 1.00000
  B7 B 0.11946 0.49575 0.88378 1.00000
  B8 B 0.38054 0.50425 0.38378 1.00000
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