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TaV2Rh9

Alexandria ALEX

Alex-ID: agm047239087 · Space group: R-3m (#166)

Basic Information

Formula
TaV2Rh9
Alex-ID
agm047239087
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.26
ų
Cell a
7.3041
Å
Cell b
7.3041
Å
Cell c
7.3041
Å
α angle
43.92
°
β angle
43.92
°
γ angle
43.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV2Rh9
Ta
1.00 · 8.3%
V
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-101.5633
eV
Raw total energy
-101.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.0377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_32_spg166

Decomposition

TaRh3 VRh3

Computed at

2024-10-02 10:59:51.993817

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: agm047239087).

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 agm047239087
data_agm047239087
_cell_length_a     7.30407
_cell_length_b     7.30407
_cell_length_c     7.30407
_cell_angle_alpha  43.92017
_cell_angle_beta   43.92017
_cell_angle_gamma  43.92017
_cell_volume       170.26489
_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
  V1 V 0.21930 0.21930 0.21930 1.00000
  V2 V 0.78070 0.78070 0.78070 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.27918 0.27918 0.77761 1.00000
  Rh5 Rh 0.27918 0.77761 0.27918 1.00000
  Rh6 Rh 0.77761 0.27918 0.27918 1.00000
  Rh7 Rh 0.72082 0.72082 0.22239 1.00000
  Rh8 Rh 0.72082 0.22239 0.72082 1.00000
  Rh9 Rh 0.22239 0.72082 0.72082 1.00000
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