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Ta2Nb5Rh

Alexandria ALEX

Alex-ID: agm012829786 · Space group: Pbam (#55)

Basic Information

Formula
Ta2Nb5Rh
Alex-ID
agm012829786
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
282.98
ų
Cell a
3.3078
Å
Cell b
6.5314
Å
Cell c
13.0979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb5Rh
Ta
4.00 · 25.0%
Nb
10.00 · 62.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-165.7448
eV
Raw total energy
-165.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
13.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

TaNb6Rh Ta4Nb4Rh Ta3Rh

Computed at

2024-10-27 05:35:48.666994

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: agm012829786).

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 agm012829786
data_agm012829786
_cell_length_a     3.30783
_cell_length_b     6.53141
_cell_length_c     13.09788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.97727
_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 0.24410 0.12278 1.00000
  Ta2 Ta 0.50000 0.75590 0.87722 1.00000
  Ta3 Ta 0.50000 0.25590 0.62278 1.00000
  Ta4 Ta 0.50000 0.74410 0.37722 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.49326 0.25162 1.00000
  Nb4 Nb 0.00000 0.50674 0.74838 1.00000
  Nb5 Nb 0.00000 0.00674 0.75162 1.00000
  Nb6 Nb 0.00000 0.99326 0.24838 1.00000
  Nb7 Nb 0.50000 0.24568 0.37534 1.00000
  Nb8 Nb 0.50000 0.75432 0.62466 1.00000
  Nb9 Nb 0.50000 0.25432 0.87534 1.00000
  Nb10 Nb 0.50000 0.74568 0.12466 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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