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MnMo2Rh9

Alexandria ALEX

Alex-ID: agm047014537 · Space group: P4/mmm (#123)

Basic Information

Formula
MnMo2Rh9
Alex-ID
agm047014537
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.87
ų
Cell a
3.8529
Å
Cell b
3.8529
Å
Cell c
11.5781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMo2Rh9
Mn
1.00 · 8.3%
Mo
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-99.5053
eV
Raw total energy
-99.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.2145
Total magnetisation
3.6564
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

MnMoRh6 MoRh3

Computed at

2025-01-22 20:00:11

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: agm047014537).

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 agm047014537
data_agm047014537
_cell_length_a     3.85286
_cell_length_b     3.85286
_cell_length_c     11.57807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.87120
_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
  Mo1 Mo 0.00000 0.00000 0.32748 1.00000
  Mo2 Mo 0.00000 0.00000 0.67252 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.33494 1.00000
  Rh3 Rh 0.50000 0.50000 0.66506 1.00000
  Rh4 Rh 0.50000 0.00000 0.16950 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.83050 1.00000
  Rh7 Rh 0.00000 0.50000 0.16950 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.83050 1.00000
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