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Sr2PuAs3Pd7

Alexandria ALEX

Alex-ID: agm019934267 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr2PuAs3Pd7
Alex-ID
agm019934267
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
262.69
ų
Cell a
14.3724
Å
Cell b
14.3724
Å
Cell c
14.3724
Å
α angle
162.69
°
β angle
162.69
°
γ angle
24.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PuAs3Pd7
Sr
2.00 · 15.4%
Pu
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.7283
eV/atom
Corrected total energy
-77.4772
eV
Raw total energy
-77.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.9271
Total magnetisation
4.8402
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Sr7As12Pd17 SrAsPd PuPd3

Computed at

2024-10-12 01:40:05.926786

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: agm019934267).

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 agm019934267
data_agm019934267
_cell_length_a     14.37236
_cell_length_b     14.37236
_cell_length_c     14.37236
_cell_angle_alpha  162.69240
_cell_angle_beta   162.69240
_cell_angle_gamma  24.57155
_cell_volume       262.69172
_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
  Sr1 Sr 0.33482 0.33482 0.00000 1.00000
  Sr2 Sr 0.66518 0.66518 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.11967 0.11967 0.00000 1.00000
  As2 As 0.88033 0.88033 0.00000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.07078 0.57078 0.50000 1.00000
  Pd2 Pd 0.57162 0.07162 0.50000 1.00000
  Pd3 Pd 0.92838 0.42838 0.50000 1.00000
  Pd4 Pd 0.42922 0.92922 0.50000 1.00000
  Pd5 Pd 0.20827 0.20827 0.00000 1.00000
  Pd6 Pd 0.79173 0.79173 0.00000 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
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