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Ti6PdRh5

Alexandria ALEX

Alex-ID: agm006067775 · Space group: Immm (#71)

Basic Information

Formula
Ti6PdRh5
Alex-ID
agm006067775
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.14
ų
Cell a
4.1517
Å
Cell b
7.0033
Å
Cell c
7.4413
Å
α angle
118.07
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6PdRh5
Rh
5.00 · 41.7%
Pd
1.00 · 8.3%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.7052
eV/atom
Corrected total energy
-97.7820
eV
Raw total energy
-97.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ti3Pd5 Ti2Rh TiRh

Computed at

2023-09-10 21:17:24.179679

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: agm006067775).

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 agm006067775
data_agm006067775
_cell_length_a     4.15171
_cell_length_b     7.00329
_cell_length_c     7.44134
_cell_angle_alpha  118.07092
_cell_angle_beta   106.17992
_cell_angle_gamma  90.00196
_cell_volume       181.13900
_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
  Rh1 Rh 0.66230 0.16229 0.32420 1.00000
  Rh2 Rh 0.32993 0.32994 0.65961 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.67007 0.67006 0.34039 1.00000
  Rh5 Rh 0.33770 0.83771 0.67580 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.83184 0.57814 0.66374 1.00000
  Ti2 Ti 0.83178 0.08548 0.66357 1.00000
  Ti3 Ti 0.50006 0.74158 0.00017 1.00000
  Ti4 Ti 0.49994 0.25842 0.99983 1.00000
  Ti5 Ti 0.16822 0.91452 0.33643 1.00000
  Ti6 Ti 0.16816 0.42186 0.33626 1.00000
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