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MnNb2Rh9

Alexandria ALEX

Alex-ID: agm005890513 · Space group: P4/mmm (#123)

Basic Information

Formula
MnNb2Rh9
Alex-ID
agm005890513
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.21
ų
Cell a
3.8843
Å
Cell b
3.8843
Å
Cell c
11.6129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Rh9
Mn
1.00 · 8.3%
Nb
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-100.1104
eV
Raw total energy
-100.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5618
Total magnetisation
3.1293
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Mn3Rh13 NbRh3 MnRh

Computed at

2023-07-24 11:33:42.821852

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: agm005890513).

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 agm005890513
data_agm005890513
_cell_length_a     3.88432
_cell_length_b     3.88432
_cell_length_c     11.61287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.21473
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.32909 1.00000
  Nb2 Nb 0.00000 0.00000 0.67091 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.33241 1.00000
  Rh3 Rh 0.50000 0.50000 0.66759 1.00000
  Rh4 Rh 0.50000 0.00000 0.16435 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.83565 1.00000
  Rh7 Rh 0.00000 0.50000 0.16435 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.83565 1.00000
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