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Ta3Rh7

Alexandria ALEX

Alex-ID: agm005535894 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Rh7
Alex-ID
agm005535894
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.28
ų
Cell a
3.9319
Å
Cell b
5.5304
Å
Cell c
8.2284
Å
α angle
118.53
°
β angle
103.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Rh7
Ta
3.00 · 30.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.5844
eV/atom
Corrected total energy
-92.8616
eV
Raw total energy
-92.8615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.8211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

TaRh2 TaRh3

Computed at

2023-05-28 03:42:43.409452

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: agm005535894).

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 agm005535894
data_agm005535894
_cell_length_a     3.93194
_cell_length_b     5.53040
_cell_length_c     8.22844
_cell_angle_alpha  118.52509
_cell_angle_beta   103.82304
_cell_angle_gamma  90.00000
_cell_volume       151.28411
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.19167 0.76014 0.38333 1.00000
  Ta3 Ta 0.80833 0.23986 0.61667 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.20279 0.28575 0.40557 1.00000
  Rh3 Rh 0.79721 0.71425 0.59443 1.00000
  Rh4 Rh 0.39754 0.10922 0.79508 1.00000
  Rh5 Rh 0.60246 0.89078 0.20492 1.00000
  Rh6 Rh 0.40212 0.61224 0.80424 1.00000
  Rh7 Rh 0.59788 0.38776 0.19576 1.00000
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