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TiPd2Rh

Alexandria ALEX

Alex-ID: agm002899271 · Space group: I-42d (#122)

Basic Information

Formula
TiPd2Rh
Alex-ID
agm002899271
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.35
ų
Cell a
3.7404
Å
Cell b
3.7404
Å
Cell c
9.6164
Å
α angle
78.79
°
β angle
78.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPd2Rh
Rh
2.00 · 25.0%
Pd
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4343
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-52.8649
eV
Raw total energy
-52.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2Pd5Rh TiRh3

Computed at

2016-12-27 05:37:53

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: agm002899271).

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 agm002899271
data_agm002899271
_cell_length_a     3.74037
_cell_length_b     3.74037
_cell_length_c     9.61642
_cell_angle_alpha  78.78576
_cell_angle_beta   78.78576
_cell_angle_gamma  90.00000
_cell_volume       129.34844
_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 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.62466 0.12500 0.25000 1.00000
  Pd2 Pd 0.12534 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.37534 0.75000 1.00000
  Pd4 Pd 0.87500 0.87466 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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