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Os2Pt

Alexandria ALEX

Alex-ID: agm005458251 · Space group: I4_1/amd (#141)

Basic Information

Formula
Os2Pt
Alex-ID
agm005458251
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
100.22
ų
Cell a
8.9412
Å
Cell b
8.9412
Å
Cell c
8.9412
Å
α angle
158.00
°
β angle
158.00
°
γ angle
31.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2Pt
Os
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8951
eV/atom
Formation energy
0.8951
eV/atom
Corrected total energy
-51.7243
eV
Raw total energy
-51.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4104
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Pt Os

Computed at

2023-03-21 17:01:13.003774

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: agm005458251).

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 agm005458251
data_agm005458251
_cell_length_a     8.94120
_cell_length_b     8.94120
_cell_length_c     8.94120
_cell_angle_alpha  158.00137
_cell_angle_beta   158.00137
_cell_angle_gamma  31.30807
_cell_volume       100.22499
_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 0.42585 0.42585 0.00000 1.00000
  Os2 Os 0.57415 0.57415 0.00000 1.00000
  Os3 Os 0.17585 0.67585 0.50000 1.00000
  Os4 Os 0.32415 0.82415 0.50000 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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