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SrPuPt

Alexandria ALEX

Alex-ID: agm005677189 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SrPuPt
Alex-ID
agm005677189
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
171.04
ų
Cell a
4.5521
Å
Cell b
4.5521
Å
Cell c
8.2543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPuPt
Sr
2.00 · 33.3%
Pu
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.5634
eV/atom
Corrected total energy
-47.5994
eV
Raw total energy
-47.5994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.8021
Total magnetisation
12.1099
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Sr2Pu3Pt4 Sr7Pt3 Pu

Computed at

2023-06-18 11:34:46.907322

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: agm005677189).

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 agm005677189
data_agm005677189
_cell_length_a     4.55208
_cell_length_b     4.55208
_cell_length_c     8.25433
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       171.04169
_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 1.00000 0.50000 0.86392 1.00000
  Sr2 Sr 0.50000 0.00000 0.13608 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 1.00000 0.50000 0.26702 1.00000
  Pt2 Pt 0.50000 0.00000 0.73298 1.00000
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