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MoRh2N

Alexandria ALEX

Alex-ID: agm002859652 · Space group: I-42d (#122)

Basic Information

Formula
MoRh2N
Alex-ID
agm002859652
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.83
ų
Cell a
5.1818
Å
Cell b
5.1818
Å
Cell c
6.0372
Å
α angle
64.59
°
β angle
64.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoRh2N
Mo
2.00 · 25.0%
Rh
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8480
eV/atom
Formation energy
0.5176
eV/atom
Corrected total energy
-62.8321
eV
Raw total energy
-62.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
7.2795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

MoRh8 MoRh3 MoN2

Computed at

2016-12-19 23:12:10

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: agm002859652).

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 agm002859652
data_agm002859652
_cell_length_a     5.18177
_cell_length_b     5.18177
_cell_length_c     6.03722
_cell_angle_alpha  64.58623
_cell_angle_beta   64.58623
_cell_angle_gamma  90.00000
_cell_volume       128.83481
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.54746 0.12500 0.25000 1.00000
  Rh2 Rh 0.20254 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.45254 0.75000 1.00000
  Rh4 Rh 0.87500 0.79746 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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