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Ta2Ir3Rh

Alexandria ALEX

Alex-ID: agm005662804 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ta2Ir3Rh
Alex-ID
agm005662804
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
409.89
ų
Cell a
8.3927
Å
Cell b
8.3927
Å
Cell c
8.3115
Å
α angle
120.32
°
β angle
120.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ir3Rh
Ta
8.00 · 33.3%
Ir
12.00 · 50.0%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.5266
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-233.4600
eV
Raw total energy
-233.4600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_62_spg141

Decomposition

Ta2Ir3Rh

Computed at

2023-08-24 15:30:22.122915

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: agm005662804).

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 agm005662804
data_agm005662804
_cell_length_a     8.39269
_cell_length_b     8.39269
_cell_length_c     8.31153
_cell_angle_alpha  120.32354
_cell_angle_beta   120.32354
_cell_angle_gamma  90.00000
_cell_volume       409.88692
_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 0.90476 0.71261 0.80952 1.00000
  Ta2 Ta 0.34524 0.65309 0.69048 1.00000
  Ta3 Ta 0.28739 0.09524 0.19048 1.00000
  Ta4 Ta 0.34691 0.65476 0.30952 1.00000
  Ta5 Ta 0.90309 0.09524 0.19048 1.00000
  Ta6 Ta 0.96261 0.65476 0.30952 1.00000
  Ta7 Ta 0.34524 0.03739 0.69048 1.00000
  Ta8 Ta 0.90476 0.09691 0.80952 1.00000
  Ir1 Ir 0.28437 0.71563 1.00000 1.00000
  Ir2 Ir 0.12500 0.87500 0.25000 1.00000
  Ir3 Ir 0.12500 0.37500 0.25000 1.00000
  Ir4 Ir 0.71563 0.71563 0.00000 1.00000
  Ir5 Ir 0.71563 0.28437 0.00000 1.00000
  Ir6 Ir 0.96563 0.46563 0.50000 1.00000
  Ir7 Ir 0.62500 0.87500 0.75000 1.00000
  Ir8 Ir 0.12500 0.87500 0.75000 1.00000
  Ir9 Ir 0.53437 0.03437 0.50000 1.00000
  Ir10 Ir 0.53437 0.46563 0.50000 1.00000
  Ir11 Ir 0.28437 0.28437 1.00000 1.00000
  Ir12 Ir 0.96563 0.03437 0.50000 1.00000
  Rh1 Rh 0.38141 0.38141 0.76281 1.00000
  Rh2 Rh 0.61859 0.61860 0.23719 1.00000
  Rh3 Rh 0.63141 0.13141 0.26281 1.00000
  Rh4 Rh 0.86860 0.36859 0.73719 1.00000
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