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OsPt2

Alexandria ALEX

Alex-ID: agm005431789 · Space group: I4_1/amd (#141)

Basic Information

Formula
OsPt2
Alex-ID
agm005431789
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
93.94
ų
Cell a
12.6589
Å
Cell b
12.6589
Å
Cell c
12.6589
Å
α angle
167.57
°
β angle
167.57
°
γ angle
17.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsPt2
Os
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
0.1704
eV/atom
Corrected total energy
-45.7892
eV
Raw total energy
-45.7892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
5.0333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Pt Os

Computed at

2023-03-21 17:20:10.190438

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: agm005431789).

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 agm005431789
data_agm005431789
_cell_length_a     12.65891
_cell_length_b     12.65891
_cell_length_c     12.65891
_cell_angle_alpha  167.57296
_cell_angle_beta   167.57296
_cell_angle_gamma  17.60929
_cell_volume       93.93516
_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
  Os1 Os 0.75000 0.25000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.42343 0.42343 0.00000 1.00000
  Pt2 Pt 0.57657 0.57657 0.00000 1.00000
  Pt3 Pt 0.17343 0.67343 0.50000 1.00000
  Pt4 Pt 0.32657 0.82657 0.50000 1.00000
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