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PuScU2As5

Alexandria ALEX

Alex-ID: agm005174569 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuScU2As5
Alex-ID
agm005174569
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.27
ų
Cell a
4.6756
Å
Cell b
4.6756
Å
Cell c
10.5333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScU2As5
Pu
1.00 · 11.1%
Sc
1.00 · 11.1%
U
2.00 · 22.2%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6334
eV/atom
Formation energy
-0.3067
eV/atom
Corrected total energy
-69.2477
eV
Raw total energy
-69.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.6131
Total magnetisation
8.9958
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

PuAs U3As4 UAs2 ScAs

Computed at

2023-01-19 13:54:11.310268

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: agm005174569).

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 agm005174569
data_agm005174569
_cell_length_a     4.67558
_cell_length_b     4.67558
_cell_length_c     10.53331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.26875
_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 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.30829 1.00000
  U2 U 0.50000 0.50000 0.69171 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.74702 1.00000
  As4 As 0.00000 0.00000 0.25298 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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