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PuTh2UC4

Alexandria ALEX

Alex-ID: agm004862003 · Space group: P2/m (#10)

Basic Information

Formula
PuTh2UC4
Alex-ID
agm004862003
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
135.93
ų
Cell a
3.6385
Å
Cell b
6.2929
Å
Cell c
6.3242
Å
α angle
69.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh2UC4
Pu
1.00 · 12.5%
Th
2.00 · 25.0%
U
1.00 · 12.5%
C
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-78.5134
eV
Raw total energy
-78.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.7843
Total magnetisation
4.1098
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ThUC2 ThC2 Pu

Computed at

2022-07-13 11:14:29.369296

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: agm004862003).

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 agm004862003
data_agm004862003
_cell_length_a     3.63851
_cell_length_b     6.29290
_cell_length_c     6.32417
_cell_angle_alpha  69.83292
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       135.92538
_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 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.00000 1.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.49999 0.50000 1.00000
  C1 C 0.00000 0.71715 0.75318 1.00000
  C2 C 1.00000 0.28285 0.24682 1.00000
  C3 C 0.50000 0.71316 0.27710 1.00000
  C4 C 0.50000 0.28685 0.72290 1.00000
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