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Os4Pt3

Alexandria ALEX

Alex-ID: agm005486796 · Space group: I4/mmm (#139)

Basic Information

Formula
Os4Pt3
Alex-ID
agm005486796
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.12
ų
Cell a
9.9246
Å
Cell b
9.9246
Å
Cell c
9.9246
Å
α angle
160.66
°
β angle
160.66
°
γ angle
27.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os4Pt3
Os
4.00 · 57.1%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4430
eV/atom
Formation energy
0.4430
eV/atom
Corrected total energy
-60.0817
eV
Raw total energy
-60.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.6803
Total magnetisation
2.3280
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Pt Os

Computed at

2023-03-18 00:49:20.049737

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: agm005486796).

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 agm005486796
data_agm005486796
_cell_length_a     9.92459
_cell_length_b     9.92459
_cell_length_c     9.92459
_cell_angle_alpha  160.66446
_cell_angle_beta   160.66446
_cell_angle_gamma  27.47757
_cell_volume       107.12057
_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 0.13826 0.13826 0.00000 1.00000
  Os2 Os 0.42646 0.42646 0.00000 1.00000
  Os3 Os 0.57354 0.57354 0.00000 1.00000
  Os4 Os 0.86174 0.86174 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.28663 0.28663 0.00000 1.00000
  Pt3 Pt 0.71337 0.71337 0.00000 1.00000
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