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Ta3Pd2Rh3

Alexandria ALEX

Alex-ID: agm009241102 · Space group: Immm (#71)

Basic Information

Formula
Ta3Pd2Rh3
Alex-ID
agm009241102
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.70
ų
Cell a
8.7011
Å
Cell b
8.7011
Å
Cell c
8.7011
Å
α angle
154.64
°
β angle
153.51
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Pd2Rh3
Ta
3.00 · 37.5%
Pd
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.4565
eV/atom
Corrected total energy
-71.6498
eV
Raw total energy
-71.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
8.4023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_213_spg12

Decomposition

TaPd2 Ta3Rh TaRh2

Computed at

2024-03-07 15:25:36.754136

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: agm009241102).

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 agm009241102
data_agm009241102
_cell_length_a     8.70106
_cell_length_b     8.70106
_cell_length_c     8.70106
_cell_angle_alpha  154.63733
_cell_angle_beta   153.50726
_cell_angle_gamma  37.00286
_cell_volume       125.69527
_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 0.87044 0.37044 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.12956 0.62956 0.50000 1.00000
  Pd1 Pd 0.75057 0.75057 0.00000 1.00000
  Pd2 Pd 0.24943 0.24943 0.00000 1.00000
  Rh1 Rh 0.37791 0.87791 0.50000 1.00000
  Rh2 Rh 0.62209 0.12209 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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