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ThNb2Rh9

Alexandria ALEX

Alex-ID: agm005890597 · Space group: P4/mmm (#123)

Basic Information

Formula
ThNb2Rh9
Alex-ID
agm005890597
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
189.54
ų
Cell a
3.9766
Å
Cell b
3.9766
Å
Cell c
11.9862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNb2Rh9
Th
1.00 · 8.3%
Nb
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.5744
eV/atom
Corrected total energy
-100.6177
eV
Raw total energy
-100.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

ThRh3 NbRh3

Computed at

2023-07-24 11:58:37.516365

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: agm005890597).

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 agm005890597
data_agm005890597
_cell_length_a     3.97657
_cell_length_b     3.97657
_cell_length_c     11.98623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.53959
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.33691 1.00000
  Nb2 Nb 0.00000 0.00000 0.66309 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.34083 1.00000
  Rh3 Rh 0.50000 0.50000 0.65917 1.00000
  Rh4 Rh 0.50000 0.00000 0.18386 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.81614 1.00000
  Rh7 Rh 0.00000 0.50000 0.18386 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.81614 1.00000
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