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Mn3Mo4Rh

Alexandria ALEX

Alex-ID: agm048324554 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn3Mo4Rh
Alex-ID
agm048324554
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.74
ų
Cell a
2.8758
Å
Cell b
2.8758
Å
Cell c
13.3894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Mo4Rh
Mn
3.00 · 37.5%
Mo
4.00 · 50.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-77.4250
eV
Raw total energy
-77.4250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.7496
Total magnetisation
0.4908
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

MoRh Mn2Mo Mo

Computed at

2024-10-22 10:15:52.502800

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: agm048324554).

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 agm048324554
data_agm048324554
_cell_length_a     2.87584
_cell_length_b     2.87584
_cell_length_c     13.38945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.73668
_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 0.50000 0.50000 0.27208 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.72792 1.00000
  Mo1 Mo 0.00000 0.00000 0.85738 1.00000
  Mo2 Mo 0.00000 0.00000 0.14262 1.00000
  Mo3 Mo 0.00000 0.00000 0.38132 1.00000
  Mo4 Mo 0.00000 0.00000 0.61868 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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