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Sr2PaPt4

Alexandria ALEX

Alex-ID: agm006065633 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2PaPt4
Alex-ID
agm006065633
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.03
ų
Cell a
4.8662
Å
Cell b
4.8662
Å
Cell c
8.0002
Å
α angle
107.71
°
β angle
107.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PaPt4
Sr
2.00 · 28.6%
Pa
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
-0.6072
eV/atom
Corrected total energy
-41.4802
eV
Raw total energy
-41.4802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

PaPt2 SrPt

Computed at

2023-10-16 02:23:38

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: agm006065633).

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 agm006065633
data_agm006065633
_cell_length_a     4.86619
_cell_length_b     4.86619
_cell_length_c     8.00025
_cell_angle_alpha  107.70568
_cell_angle_beta   107.70568
_cell_angle_gamma  90.00000
_cell_volume       171.02676
_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 0.73070 0.73070 0.46141 1.00000
  Sr2 Sr 0.26930 0.26930 0.53859 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.39847 0.89847 0.79694 1.00000
  Pt2 Pt 0.89847 0.39847 0.79694 1.00000
  Pt3 Pt 0.60153 0.10153 0.20306 1.00000
  Pt4 Pt 0.10153 0.60153 0.20306 1.00000
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