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Y2PuThSb4

Alexandria ALEX

Alex-ID: agm044375101 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Y2PuThSb4
Alex-ID
agm044375101
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.85
ų
Cell a
7.6888
Å
Cell b
4.4437
Å
Cell c
7.6665
Å
α angle
90.00
°
β angle
109.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuThSb4
Y
2.00 · 25.0%
Pu
1.00 · 12.5%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.9815
eV/atom
Corrected total energy
-59.0221
eV
Raw total energy
-59.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.7457
Total magnetisation
5.4578
μB

Additional Information

Prototype ID

ABC2D4_582_spg10

Decomposition

Y7ThSb8 Th3Sb4 YSb Pu4Sb3

Computed at

2025-02-13 12:57:21

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: agm044375101).

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 agm044375101
data_agm044375101
_cell_length_a     7.68884
_cell_length_b     4.44372
_cell_length_c     7.66649
_cell_angle_alpha  90.00000
_cell_angle_beta   109.54158
_cell_angle_gamma  90.00000
_cell_volume       246.85348
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24606 0.50000 0.24357 1.00000
  Sb2 Sb 0.75394 0.50000 0.75643 1.00000
  Sb3 Sb 0.24917 0.00000 0.75387 1.00000
  Sb4 Sb 0.75083 0.00000 0.24613 1.00000
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