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TaRuRh

Alexandria ALEX

Alex-ID: agm005643028 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TaRuRh
Alex-ID
agm005643028
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
92.52
ų
Cell a
4.4317
Å
Cell b
5.4387
Å
Cell c
4.4321
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRuRh
Ta
2.00 · 33.3%
Ru
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-59.1125
eV
Raw total energy
-59.1125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
2.1049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

TaRh3 Ta3Ru5 TaRh2

Computed at

2023-06-18 08:34:23.285373

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: agm005643028).

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 agm005643028
data_agm005643028
_cell_length_a     4.43167
_cell_length_b     5.43874
_cell_length_c     4.43209
_cell_angle_alpha  90.00037
_cell_angle_beta   119.99688
_cell_angle_gamma  89.99926
_cell_volume       92.51649
_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 0.66661 0.75000 0.83322 1.00000
  Ta2 Ta 0.33339 0.25000 0.16678 1.00000
  Ru1 Ru 0.33327 0.75000 0.16654 1.00000
  Ru2 Ru 0.66673 0.25000 0.83346 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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