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TaRh2

Alexandria ALEX

Alex-ID: agm005462297 · Space group: I4_1/amd (#141)

Basic Information

Formula
TaRh2
Alex-ID
agm005462297
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
102.00
ų
Cell a
10.6654
Å
Cell b
10.6654
Å
Cell c
10.6654
Å
α angle
163.14
°
β angle
163.14
°
γ angle
23.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRh2
Ta
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3222
eV/atom
Formation energy
-0.2760
eV/atom
Corrected total energy
-54.7673
eV
Raw total energy
-54.7673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
4.4304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TaRh2

Computed at

2023-03-21 18:42:59.398573

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: agm005462297).

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 agm005462297
data_agm005462297
_cell_length_a     10.66536
_cell_length_b     10.66536
_cell_length_c     10.66536
_cell_angle_alpha  163.14249
_cell_angle_beta   163.14249
_cell_angle_gamma  23.92772
_cell_volume       101.99884
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.18017 0.68017 0.50000 1.00000
  Rh2 Rh 0.31983 0.81983 0.50000 1.00000
  Rh3 Rh 0.43017 0.43017 0.00000 1.00000
  Rh4 Rh 0.56983 0.56983 0.00000 1.00000
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