Navigation

HEAS Data Platform · Materials Science Database

TaRh2

Alexandria ALEX

Alex-ID: agm005467390 · Space group: Cm (#8)

Basic Information

Formula
TaRh2
Alex-ID
agm005467390
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.54
ų
Cell a
5.2592
Å
Cell b
5.2592
Å
Cell c
6.5191
Å
α angle
76.29
°
β angle
76.29
°
γ angle
31.98
°

Composition

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

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-55.2818
eV
Raw total energy
-55.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.6925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

TaRh2

Computed at

2023-03-21 18:40:57.495646

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: agm005467390).

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 agm005467390
data_agm005467390
_cell_length_a     5.25917
_cell_length_b     5.25917
_cell_length_c     6.51909
_cell_angle_alpha  76.29279
_cell_angle_beta   76.29279
_cell_angle_gamma  31.97503
_cell_volume       92.53731
_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 0.95628 0.95628 0.59598 1.00000
  Ta2 Ta 0.27375 0.27375 0.95329 1.00000
  Rh1 Rh 0.99119 0.99119 0.99921 1.00000
  Rh2 Rh 0.61076 0.61076 0.27129 1.00000
  Rh3 Rh 0.33138 0.33138 0.33988 1.00000
  Rh4 Rh 0.66997 0.66997 0.67367 1.00000
Get direct link