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Tc(OsPt)2

Alexandria ALEX

Alex-ID: agm005409546 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc(OsPt)2
Alex-ID
agm005409546
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.62
ų
Cell a
6.9621
Å
Cell b
6.9621
Å
Cell c
6.9621
Å
α angle
150.10
°
β angle
150.10
°
γ angle
42.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(OsPt)2
Tc
1.00 · 20.0%
Os
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8069
eV/atom
Formation energy
0.7093
eV/atom
Corrected total energy
-41.4553
eV
Raw total energy
-41.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
5.2100
Total magnetisation
2.2062
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tc3Pt4 Os TcPt3

Computed at

2023-03-17 21:41:22.256742

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: agm005409546).

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 agm005409546
data_agm005409546
_cell_length_a     6.96207
_cell_length_b     6.96207
_cell_length_c     6.96207
_cell_angle_alpha  150.10489
_cell_angle_beta   150.10489
_cell_angle_gamma  42.78746
_cell_volume       83.61610
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.59813 0.59813 0.00000 1.00000
  Pt2 Pt 0.40187 0.40187 0.00000 1.00000
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