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Ti(Pt3Rh)2

Alexandria ALEX

Alex-ID: agm012765748 · Space group: Fmmm (#69)

Basic Information

Formula
Ti(Pt3Rh)2
Alex-ID
agm012765748
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
136.62
ų
Cell a
8.3589
Å
Cell b
6.2050
Å
Cell c
6.2463
Å
α angle
84.34
°
β angle
47.62
°
γ angle
48.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Pt3Rh)2
Ti
1.00 · 11.1%
Pt
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-62.7308
eV
Raw total energy
-62.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.2321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1695_spg2

Decomposition

Ti(Pt3Rh)2

Computed at

2024-08-05 04:18:41.251826

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: agm012765748).

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 agm012765748
data_agm012765748
_cell_length_a     8.35893
_cell_length_b     6.20502
_cell_length_c     6.24631
_cell_angle_alpha  84.33860
_cell_angle_beta   47.62094
_cell_angle_gamma  48.04046
_cell_volume       136.62190
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.49656 0.17274 0.82726 1.00000
  Pt2 Pt 0.82726 0.50344 0.49656 1.00000
  Pt3 Pt 0.17274 0.49656 0.50344 1.00000
  Pt4 Pt 0.83944 0.16056 0.83944 1.00000
  Pt5 Pt 0.16056 0.83944 0.16056 1.00000
  Pt6 Pt 0.50344 0.82726 0.17274 1.00000
  Rh1 Rh 0.83723 0.83723 0.16277 1.00000
  Rh2 Rh 0.16277 0.16277 0.83723 1.00000
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