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PuScTc

Alexandria ALEX

Alex-ID: agm005695453 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuScTc
Alex-ID
agm005695453
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
109.07
ų
Cell a
3.2347
Å
Cell b
3.2347
Å
Cell c
10.4240
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScTc
Pu
2.00 · 33.3%
Sc
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-62.0469
eV
Raw total energy
-62.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
9.2239
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Sc3Tc ScTc2 Pu

Computed at

2023-06-18 10:33:59.090348

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: agm005695453).

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 agm005695453
data_agm005695453
_cell_length_a     3.23469
_cell_length_b     3.23472
_cell_length_c     10.42403
_cell_angle_alpha  90.00256
_cell_angle_beta   90.03882
_cell_angle_gamma  90.00039
_cell_volume       109.06972
_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 0.87227 0.29112 0.81257 1.00000
  Pu2 Pu 0.37259 0.79115 0.69973 1.00000
  Sc1 Sc 0.87200 0.29108 0.13444 1.00000
  Sc2 Sc 0.37285 0.79112 0.37786 1.00000
  Tc1 Tc 0.87300 0.29114 0.52657 1.00000
  Tc2 Tc 0.37186 0.79108 0.98573 1.00000
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