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Ta(PtRh)3

Alexandria ALEX

Alex-ID: agm005990274 · Space group: Cmmm (#65)

Basic Information

Formula
Ta(PtRh)3
Alex-ID
agm005990274
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.36
ų
Cell a
5.4311
Å
Cell b
5.4311
Å
Cell c
7.8107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(PtRh)3
Ta
2.00 · 14.3%
Pt
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2824
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-106.4110
eV
Raw total energy
-106.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
18.1846
Total magnetisation
0.0422
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

TaPtRh2 Ta(PtRh)4 TaPt4Rh

Computed at

2023-08-06 14:47:24.043962

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: agm005990274).

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 agm005990274
data_agm005990274
_cell_length_a     5.43112
_cell_length_b     5.43112
_cell_length_c     7.81066
_cell_angle_alpha  89.99800
_cell_angle_beta   89.99799
_cell_angle_gamma  90.89324
_cell_volume       230.36363
_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
  Ta1 Ta 0.26920 0.26920 0.00001 1.00000
  Ta2 Ta 0.73080 0.73080 0.99999 1.00000
  Pt1 Pt 0.00001 0.00001 0.75178 1.00000
  Pt2 Pt 0.50003 0.99998 0.24732 1.00000
  Pt3 Pt 0.99998 0.50003 0.24732 1.00000
  Pt4 Pt 0.49997 0.00002 0.75268 1.00000
  Pt5 Pt 0.00002 0.49997 0.75268 1.00000
  Pt6 Pt 0.99999 0.99999 0.24822 1.00000
  Rh1 Rh 0.27003 0.27003 0.49999 1.00000
  Rh2 Rh 0.25085 0.74915 0.50000 1.00000
  Rh3 Rh 0.74915 0.25085 0.50000 1.00000
  Rh4 Rh 0.25908 0.74092 0.00000 1.00000
  Rh5 Rh 0.74092 0.25908 1.00000 1.00000
  Rh6 Rh 0.72997 0.72997 0.50001 1.00000
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