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YPu2(ThAs2)3

Alexandria ALEX

Alex-ID: agm044732624 · Space group: C2/m (#12)

Basic Information

Formula
YPu2(ThAs2)3
Alex-ID
agm044732624
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.09
ų
Cell a
7.3019
Å
Cell b
7.3019
Å
Cell c
7.2472
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2(ThAs2)3
Y
1.00 · 8.3%
Pu
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.3255
eV/atom
Corrected total energy
-101.1971
eV
Raw total energy
-101.1971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.5071
Total magnetisation
11.0944
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuTh2As3 PuThAs2 Y3ThAs4

Computed at

2025-03-10 14:57:58

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: agm044732624).

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 agm044732624
data_agm044732624
_cell_length_a     7.30187
_cell_length_b     7.30187
_cell_length_c     7.24720
_cell_angle_alpha  80.33632
_cell_angle_beta   99.66368
_cell_angle_gamma  59.96883
_cell_volume       315.09248
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33348 0.33348 0.50000 1.00000
  Pu2 Pu 0.66652 0.66652 0.50000 1.00000
  Th1 Th 0.16683 0.16683 0.00000 1.00000
  Th2 Th 0.83317 0.83317 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.41404 0.91896 0.74333 1.00000
  As2 As 0.25172 0.74828 0.25616 1.00000
  As3 As 0.58596 0.08104 0.25667 1.00000
  As4 As 0.08104 0.58596 0.74333 1.00000
  As5 As 0.74828 0.25172 0.74384 1.00000
  As6 As 0.91896 0.41404 0.25667 1.00000
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