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PuSi2Tc2B

Alexandria ALEX

Alex-ID: agm047448436 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuSi2Tc2B
Alex-ID
agm047448436
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.46
ų
Cell a
4.1979
Å
Cell b
4.1979
Å
Cell c
5.2465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSi2Tc2B
Pu
1.00 · 16.7%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%
B
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.5314
eV/atom
Corrected total energy
-55.7758
eV
Raw total energy
-55.7758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9906
Total magnetisation
4.9774
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

SiTc Pu2Si4Tc3 PuTcB4 SiTc2

Computed at

2024-09-13 11:16:43.890350

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: agm047448436).

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 agm047448436
data_agm047448436
_cell_length_a     4.19791
_cell_length_b     4.19791
_cell_length_c     5.24653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.45667
_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 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.72992 1.00000
  Si2 Si 0.50000 0.50000 0.27008 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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