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Y3Pu(ThAs3)2

Alexandria ALEX

Alex-ID: agm040759296 · Space group: C2/m (#12)

Basic Information

Formula
Y3Pu(ThAs3)2
Alex-ID
agm040759296
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.24
ų
Cell a
7.2446
Å
Cell b
7.2446
Å
Cell c
7.2212
Å
α angle
80.36
°
β angle
99.64
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pu(ThAs3)2
Y
3.00 · 25.0%
Pu
1.00 · 8.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.4312
eV/atom
Corrected total energy
-93.6380
eV
Raw total energy
-93.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.9093
Total magnetisation
5.4773
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

PuThAs2 Y3ThAs4

Computed at

2025-03-10 14:56:35

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: agm040759296).

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 agm040759296
data_agm040759296
_cell_length_a     7.24463
_cell_length_b     7.24463
_cell_length_c     7.22123
_cell_angle_alpha  80.36076
_cell_angle_beta   99.63924
_cell_angle_gamma  59.99187
_cell_volume       309.24436
_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 0.16739 0.16739 0.00000 1.00000
  Y2 Y 0.83261 0.83261 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33342 0.33342 0.50000 1.00000
  Th2 Th 0.66658 0.66658 0.50000 1.00000
  As1 As 0.41571 0.91501 0.75490 1.00000
  As2 As 0.24584 0.75416 0.24462 1.00000
  As3 As 0.58429 0.08499 0.24510 1.00000
  As4 As 0.08499 0.58429 0.75490 1.00000
  As5 As 0.75416 0.24584 0.75538 1.00000
  As6 As 0.91501 0.41571 0.24510 1.00000
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