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SrPt4

Alexandria ALEX

Alex-ID: agm005409347 · Space group: I4/m (#87)

Basic Information

Formula
SrPt4
Alex-ID
agm005409347
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
95.10
ų
Cell a
5.0948
Å
Cell b
5.0948
Å
Cell c
5.0948
Å
α angle
101.78
°
β angle
101.78
°
γ angle
126.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPt4
Sr
1.00 · 20.0%
Pt
4.00 · 80.0%

Energy & Stability

Energy above hull
0.4323
eV/atom
Formation energy
-0.1442
eV/atom
Corrected total energy
-26.7627
eV
Raw total energy
-26.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
6.7215
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4_324_spg139

Decomposition

SrPt5 Sr2Pt7

Computed at

2023-03-17 21:30:12.408782

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: agm005409347).

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 agm005409347
data_agm005409347
_cell_length_a     5.09477
_cell_length_b     5.09477
_cell_length_c     5.09477
_cell_angle_alpha  101.77590
_cell_angle_beta   101.77590
_cell_angle_gamma  126.28708
_cell_volume       95.09909
_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
  Pt1 Pt 0.19531 0.55178 0.74709 1.00000
  Pt2 Pt 0.55178 0.80469 0.35647 1.00000
  Pt3 Pt 0.80469 0.44822 0.25291 1.00000
  Pt4 Pt 0.44822 0.19531 0.64353 1.00000
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