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Y12PuTh5

Alexandria ALEX

Alex-ID: agm006059636 · Space group: C2/m (#12)

Basic Information

Formula
Y12PuTh5
Alex-ID
agm006059636
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.74
ų
Cell a
6.2017
Å
Cell b
6.1990
Å
Cell c
17.3896
Å
α angle
93.42
°
β angle
96.85
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12PuTh5
Y
12.00 · 66.7%
Pu
1.00 · 5.6%
Th
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-128.7209
eV
Raw total energy
-128.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2633
Total magnetisation
5.6487
μB

Additional Information

Prototype ID

AB5C12_38_spg12

Decomposition

Y Pu Y2Th

Computed at

2023-08-11 00:58:53.138048

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: agm006059636).

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 agm006059636
data_agm006059636
_cell_length_a     6.20167
_cell_length_b     6.19900
_cell_length_c     17.38962
_cell_angle_alpha  93.42289
_cell_angle_beta   96.85468
_cell_angle_gamma  59.98577
_cell_volume       574.74254
_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
  Y1 Y 0.77835 0.00000 0.33702 1.00000
  Y2 Y 0.22165 0.00000 0.66298 1.00000
  Y3 Y 0.61365 0.00000 0.83539 1.00000
  Y4 Y 0.38636 1.00000 0.16461 1.00000
  Y5 Y 0.27724 0.66833 0.83538 1.00000
  Y6 Y 0.05443 0.66833 0.16462 1.00000
  Y7 Y 0.94557 0.33167 0.83538 1.00000
  Y8 Y 0.72276 0.33167 0.16462 1.00000
  Y9 Y 0.55479 0.33346 0.66321 1.00000
  Y10 Y 0.88825 0.66654 0.66321 1.00000
  Y11 Y 0.11175 0.33346 0.33679 1.00000
  Y12 Y 0.44521 0.66654 0.33679 1.00000
  Pu1 Pu 0.00001 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00001 0.50000 1.00000
  Th2 Th 0.16679 0.66643 0.50000 1.00000
  Th3 Th 0.83321 0.33359 0.50000 1.00000
  Th4 Th 0.66670 0.66665 1.00000 1.00000
  Th5 Th 0.33333 0.33335 0.00000 1.00000
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