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SrPt

Alexandria ALEX

Alex-ID: agm005463830 · Space group: Cm (#8)

Basic Information

Formula
SrPt
Alex-ID
agm005463830
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.96
ų
Cell a
5.9089
Å
Cell b
5.9089
Å
Cell c
7.7574
Å
α angle
70.49
°
β angle
70.49
°
γ angle
41.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPt
Sr
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.6716
eV/atom
Corrected total energy
-27.3620
eV
Raw total energy
-27.3620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2398
eV
DOS at Fermi level
3.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

SrPt

Computed at

2023-03-21 23:57:52.158026

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: agm005463830).

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 agm005463830
data_agm005463830
_cell_length_a     5.90886
_cell_length_b     5.90886
_cell_length_c     7.75736
_cell_angle_alpha  70.49249
_cell_angle_beta   70.49249
_cell_angle_gamma  41.91370
_cell_volume       168.96491
_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 0.62677 0.62677 0.69357 1.00000
  Sr2 Sr 0.98592 0.98592 0.38908 1.00000
  Sr3 Sr 0.81528 0.81528 0.03739 1.00000
  Pt1 Pt 0.12043 0.12043 0.98248 1.00000
  Pt2 Pt 0.27186 0.27186 0.37768 1.00000
  Pt3 Pt 0.34641 0.34641 0.68646 1.00000
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