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TaRh2C

Alexandria ALEX

Alex-ID: agm002807367 · Space group: I-42d (#122)

Basic Information

Formula
TaRh2C
Alex-ID
agm002807367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
130.55
ų
Cell a
5.3941
Å
Cell b
5.3941
Å
Cell c
5.8890
Å
α angle
62.74
°
β angle
62.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRh2C
C
2.00 · 25.0%
Rh
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8940
eV/atom
Formation energy
0.3932
eV/atom
Corrected total energy
-68.4136
eV
Raw total energy
-68.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TaRh3 C TaC

Computed at

2016-12-20 02:55:35

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: agm002807367).

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 agm002807367
data_agm002807367
_cell_length_a     5.39415
_cell_length_b     5.39415
_cell_length_c     5.88895
_cell_angle_alpha  62.74260
_cell_angle_beta   62.74260
_cell_angle_gamma  90.00000
_cell_volume       130.55145
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.53344 0.12500 0.25000 1.00000
  Rh2 Rh 0.21656 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.46656 0.75000 1.00000
  Rh4 Rh 0.87500 0.78344 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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