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Ta3Rh5

Alexandria ALEX

Alex-ID: agm010185293 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ta3Rh5
Alex-ID
agm010185293
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
249.11
ų
Cell a
4.0090
Å
Cell b
5.5863
Å
Cell c
11.1231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Rh5
Ta
6.00 · 37.5%
Rh
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.5366
eV/atom
Corrected total energy
-153.2152
eV
Raw total energy
-153.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.0824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

TaRh2 Ta3Rh

Computed at

2024-05-15 13:04:25.577445

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: agm010185293).

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 agm010185293
data_agm010185293
_cell_length_a     4.00904
_cell_length_b     5.58629
_cell_length_c     11.12313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.10986
_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 0.50000 0.19686 0.14106 1.00000
  Ta2 Ta 0.50000 0.80314 0.85894 1.00000
  Ta3 Ta 0.50000 0.69686 0.35894 1.00000
  Ta4 Ta 0.50000 0.30314 0.64106 1.00000
  Ta5 Ta 0.00000 0.50000 0.00000 1.00000
  Ta6 Ta 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.21976 0.38449 1.00000
  Rh2 Rh 0.50000 0.78024 0.61551 1.00000
  Rh3 Rh 0.50000 0.71976 0.11551 1.00000
  Rh4 Rh 0.50000 0.28024 0.88449 1.00000
  Rh5 Rh 0.00000 0.46420 0.24561 1.00000
  Rh6 Rh 0.00000 0.53580 0.75439 1.00000
  Rh7 Rh 0.00000 0.00000 0.00000 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.03580 0.74561 1.00000
  Rh10 Rh 0.00000 0.96420 0.25439 1.00000
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