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PuSn2Sb2Pd7

Alexandria ALEX

Alex-ID: agm004592652 · Space group: C2/m (#12)

Basic Information

Formula
PuSn2Sb2Pd7
Alex-ID
agm004592652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.57
ų
Cell a
4.0855
Å
Cell b
4.0855
Å
Cell c
15.0240
Å
α angle
88.38
°
β angle
88.38
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSn2Sb2Pd7
Pu
1.00 · 8.3%
Sn
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.4133
eV/atom
Corrected total energy
-71.8917
eV
Raw total energy
-71.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
18.6696
Total magnetisation
5.6433
μB

Additional Information

Prototype ID

AB2C2D7_166_spg12

Decomposition

Sn2SbPd6 Pu3Sb5Pd6 SnPd2 SnPd3

Computed at

2022-06-26 04:39:45.270125

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: agm004592652).

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 agm004592652
data_agm004592652
_cell_length_a     4.08554
_cell_length_b     4.08554
_cell_length_c     15.02402
_cell_angle_alpha  88.37618
_cell_angle_beta   88.37618
_cell_angle_gamma  89.67417
_cell_volume       250.57117
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84133 0.84133 0.40819 1.00000
  Sn2 Sn 0.15867 0.15867 0.59181 1.00000
  Sb1 Sb 0.62178 0.62178 0.83057 1.00000
  Sb2 Sb 0.37822 0.37822 0.16943 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.33840 0.33840 0.42523 1.00000
  Pd3 Pd 0.66160 0.66160 0.57477 1.00000
  Pd4 Pd 0.86181 0.35739 0.28257 1.00000
  Pd5 Pd 0.35739 0.86181 0.28257 1.00000
  Pd6 Pd 0.64261 0.13819 0.71743 1.00000
  Pd7 Pd 0.13819 0.64261 0.71743 1.00000
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