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Ta2Rh

Alexandria ALEX

Alex-ID: agm005462320 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Rh
Alex-ID
agm005462320
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
104.10
ų
Cell a
12.8022
Å
Cell b
12.8022
Å
Cell c
12.8022
Å
α angle
167.13
°
β angle
167.13
°
γ angle
18.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Rh
Ta
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-62.4932
eV
Raw total energy
-62.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
6.8456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TaRh2 Ta3Rh

Computed at

2023-03-21 19:09:31.834163

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: agm005462320).

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 agm005462320
data_agm005462320
_cell_length_a     12.80224
_cell_length_b     12.80224
_cell_length_c     12.80224
_cell_angle_alpha  167.12981
_cell_angle_beta   167.12981
_cell_angle_gamma  18.23988
_cell_volume       104.09525
_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 0.32599 0.82599 0.50000 1.00000
  Ta2 Ta 0.17401 0.67401 0.50000 1.00000
  Ta3 Ta 0.57599 0.57599 0.00000 1.00000
  Ta4 Ta 0.42401 0.42401 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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