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Nb4Mo2Rh

Alexandria ALEX

Alex-ID: agm006061908 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb4Mo2Rh
Alex-ID
agm006061908
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.45
ų
Cell a
5.5058
Å
Cell b
5.5058
Å
Cell c
5.5058
Å
α angle
108.54
°
β angle
109.94
°
γ angle
109.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Mo2Rh
Nb
4.00 · 57.1%
Mo
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3313
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-68.5707
eV
Raw total energy
-68.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Nb2Rh Nb6Mo5Rh Nb3Rh

Computed at

2023-10-13 21:27:58

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: agm006061908).

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 agm006061908
data_agm006061908
_cell_length_a     5.50575
_cell_length_b     5.50575
_cell_length_c     5.50576
_cell_angle_alpha  108.53653
_cell_angle_beta   109.94058
_cell_angle_gamma  109.94057
_cell_volume       128.45240
_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 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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