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Ta2Rh3

Alexandria ALEX

Alex-ID: agm006217023 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta2Rh3
Alex-ID
agm006217023
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
474.18
ų
Cell a
9.5644
Å
Cell b
9.5644
Å
Cell c
5.1835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Rh3
Rh
18.00 · 60.0%
Ta
12.00 · 40.0%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-285.5929
eV
Raw total energy
-285.5929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.4547
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3_4308_spg136

Decomposition

TaRh2 Ta3Rh

Computed at

2023-12-02 04:30:40.890274

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: agm006217023).

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 agm006217023
data_agm006217023
_cell_length_a     9.56445
_cell_length_b     9.56445
_cell_length_c     5.18347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.17710
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.13721 0.54008 0.00000 1.00000
  Rh4 Rh 0.86279 0.45992 0.00000 1.00000
  Rh5 Rh 0.95992 0.63721 0.50000 1.00000
  Rh6 Rh 0.04008 0.36279 0.50000 1.00000
  Rh7 Rh 0.36279 0.04008 0.50000 1.00000
  Rh8 Rh 0.63721 0.95992 0.50000 1.00000
  Rh9 Rh 0.54008 0.13721 0.00000 1.00000
  Rh10 Rh 0.45992 0.86279 0.00000 1.00000
  Rh11 Rh 0.06459 0.26714 0.00000 1.00000
  Rh12 Rh 0.93541 0.73286 0.00000 1.00000
  Rh13 Rh 0.23286 0.56459 0.50000 1.00000
  Rh14 Rh 0.76714 0.43541 0.50000 1.00000
  Rh15 Rh 0.43541 0.76714 0.50000 1.00000
  Rh16 Rh 0.56459 0.23286 0.50000 1.00000
  Rh17 Rh 0.26714 0.06459 0.00000 1.00000
  Rh18 Rh 0.73286 0.93541 0.00000 1.00000
  Ta1 Ta 0.39303 0.60697 0.00000 1.00000
  Ta2 Ta 0.60697 0.39303 0.00000 1.00000
  Ta3 Ta 0.89303 0.89303 0.50000 1.00000
  Ta4 Ta 0.10697 0.10697 0.50000 1.00000
  Ta5 Ta 0.31755 0.31755 0.24936 1.00000
  Ta6 Ta 0.68245 0.68245 0.24936 1.00000
  Ta7 Ta 0.18245 0.81755 0.74936 1.00000
  Ta8 Ta 0.81755 0.18245 0.74936 1.00000
  Ta9 Ta 0.18245 0.81755 0.25064 1.00000
  Ta10 Ta 0.81755 0.18245 0.25064 1.00000
  Ta11 Ta 0.31755 0.31755 0.75064 1.00000
  Ta12 Ta 0.68245 0.68245 0.75064 1.00000
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