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Ta2RhAu2

Alexandria ALEX

Alex-ID: agm014330144 · Space group: Immm (#71)

Basic Information

Formula
Ta2RhAu2
Alex-ID
agm014330144
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
84.78
ų
Cell a
7.6638
Å
Cell b
7.6638
Å
Cell c
4.0232
Å
α angle
74.79
°
β angle
105.21
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2RhAu2
Ta
2.00 · 40.0%
Rh
1.00 · 20.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-38.6438
eV
Raw total energy
-38.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5984
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

TaRhAu Au Ta3Au2

Computed at

2025-04-16 04:05:17

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: agm014330144).

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 agm014330144
data_agm014330144
_cell_length_a     7.66380
_cell_length_b     7.66380
_cell_length_c     4.02319
_cell_angle_alpha  74.79398
_cell_angle_beta   105.20602
_cell_angle_gamma  158.14051
_cell_volume       84.78362
_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 0.09628 0.90372 0.59629 1.00000
  Ta2 Ta 0.90372 0.09628 0.40371 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.69738 0.30262 0.19736 1.00000
  Au2 Au 0.30262 0.69738 0.80264 1.00000
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