SrPu4(GePd)10

Alexandria ALEX

Alex-ID: agm021249802 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

SrPu4(GePd)10

Alex-ID

agm021249802

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

478.49

Å³

Cell a

4.2988

Cell b

4.2988

Cell c

26.0685

α angle

85.30

β angle

94.70

γ angle

89.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrPu4(GePd)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0038

eV/atom

Formation energy

-0.6118

eV/atom

Corrected total energy

-172.4132

Raw total energy

-172.4132

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0010

DOS at Fermi level

60.9707

Total magnetisation

-0.1396

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Pu(GePd)2 Sr(GePd)2

Computed at

2024-12-10 17:23:13.126818

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: agm021249802).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021249802
data_agm021249802
_cell_length_a     4.29881
_cell_length_b     4.29881
_cell_length_c     26.06850
_cell_angle_alpha  85.29962
_cell_angle_beta   94.70038
_cell_angle_gamma  89.97012
_cell_volume       478.49308
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.39732 0.60268 0.79678 1.00000
  Pu2 Pu 0.79903 0.20097 0.59941 1.00000
  Pu3 Pu 0.20097 0.79903 0.40059 1.00000
  Pu4 Pu 0.60268 0.39732 0.20322 1.00000
  Ge1 Ge 0.47374 0.52626 0.94849 1.00000
  Ge2 Ge 0.87327 0.12673 0.75010 1.00000
  Ge3 Ge 0.27500 0.72500 0.55151 1.00000
  Ge4 Ge 0.67672 0.32328 0.35286 1.00000
  Ge5 Ge 0.07735 0.92265 0.15385 1.00000
  Ge6 Ge 0.92265 0.07735 0.84615 1.00000
  Ge7 Ge 0.32328 0.67672 0.64714 1.00000
  Ge8 Ge 0.72500 0.27500 0.44849 1.00000
  Ge9 Ge 0.12673 0.87327 0.24990 1.00000
  Ge10 Ge 0.52626 0.47374 0.05151 1.00000
  Pd1 Pd 0.44814 0.05202 0.89721 1.00000
  Pd2 Pd 0.84877 0.65242 0.69858 1.00000
  Pd3 Pd 0.25051 0.25051 0.50000 1.00000
  Pd4 Pd 0.65242 0.84877 0.30142 1.00000
  Pd5 Pd 0.05202 0.44814 0.10279 1.00000
  Pd6 Pd 0.94798 0.55186 0.89721 1.00000
  Pd7 Pd 0.34758 0.15123 0.69858 1.00000
  Pd8 Pd 0.74949 0.74949 0.50000 1.00000
  Pd9 Pd 0.15123 0.34758 0.30142 1.00000
  Pd10 Pd 0.55186 0.94798 0.10279 1.00000

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