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Nb8Rh

Alexandria ALEX

Alex-ID: agm007887300 · Space group: Fmmm (#69)

Basic Information

Formula
Nb8Rh
Alex-ID
agm007887300
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
159.66
ų
Cell a
8.5357
Å
Cell b
7.3376
Å
Cell c
5.4586
Å
α angle
82.27
°
β angle
58.41
°
γ angle
39.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Rh
Nb
8.00 · 88.9%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-89.1381
eV
Raw total energy
-89.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_55_spg162

Decomposition

Nb15Rh Nb7Rh

Computed at

2025-01-18 13:41:32

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: agm007887300).

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 agm007887300
data_agm007887300
_cell_length_a     8.53572
_cell_length_b     7.33755
_cell_length_c     5.45864
_cell_angle_alpha  82.26774
_cell_angle_beta   58.40936
_cell_angle_gamma  39.32290
_cell_volume       159.65953
_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
  Nb1 Nb 0.66411 0.66411 0.33589 1.00000
  Nb2 Nb 0.33589 0.33589 0.66411 1.00000
  Nb3 Nb 0.33534 0.66466 0.33534 1.00000
  Nb4 Nb 0.00034 0.33118 0.66882 1.00000
  Nb5 Nb 0.66882 0.99966 0.00034 1.00000
  Nb6 Nb 0.33118 0.00034 0.99966 1.00000
  Nb7 Nb 0.99966 0.66882 0.33118 1.00000
  Nb8 Nb 0.66466 0.33534 0.66466 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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