Basic Information
Formula
MoRh3
MP-ID
mp-30787
Elements
2
Sites
8
Density
11.9496
g/cm³
Volume
112.46
ų
Cell a
5.4665
Å
Cell b
5.4665
Å
Cell c
4.3458
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 38.01 | 2.3671 | 12.3 | (2,0,-2,0) |
| 38.01 | 2.3671 | 24.6 | (2,-2,0,0) |
| 41.56 | 2.1729 | 38.2 | (0,0,0,2) |
| 43.54 | 2.0787 | 100.0 | (2,0,-2,1) |
| 43.54 | 2.0787 | 50.0 | (0,2,-2,1) |
| 57.58 | 1.6007 | 21.5 | (2,0,-2,2) |
| 68.68 | 1.3666 | 8.3 | (4,-2,-2,0) |
| 68.68 | 1.3666 | 16.7 | (2,2,-4,0) |
| 77.21 | 1.2356 | 26.8 | (2,0,-2,3) |
| 81.29 | 1.1835 | 1.3 | (4,0,-4,0) |
| 81.29 | 1.1835 | 1.3 | (4,-4,0,0) |
| 81.29 | 1.1835 | 1.3 | (0,4,-4,0) |
| 83.58 | 1.1568 | 9.8 | (4,-2,-2,2) |
| 83.58 | 1.1568 | 19.6 | (2,2,-4,2) |
| 84.92 | 1.1419 | 7.1 | (4,0,-4,1) |
| 84.92 | 1.1419 | 7.1 | (4,-4,0,1) |
| 84.92 | 1.1419 | 7.1 | (0,4,-4,1) |
Energy Properties
Formation Energy/atom
-0.26084
eV/atom
Energy/atom
-24.88101
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.8810
eV/atom
Volume/atom
14.06
ų
c/a Ratio
0.7950
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
268.478
GPa
GVRH
132.343
GPa
Young's Modulus E
340.999
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.029
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.063
Lame λ
180.249
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Rh · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30787
Reference Citation
The crystal structure and related material properties of MoRh3 were obtained from the Materials Project database (MP-ID: mp-30787, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_MoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46647769
_cell_length_b 5.46647665
_cell_length_c 4.34577824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000018
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoRh3
_chemical_formula_sum 'Mo2 Rh6'
_cell_volume 112.46393353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.25000000 1.0
Mo Mo1 1 0.66666700 0.33333300 0.75000000 1.0
Rh Rh2 1 0.83344599 0.66689099 0.25000000 1.0
Rh Rh3 1 0.16655401 0.83344599 0.75000000 1.0
Rh Rh4 1 0.66689099 0.83344599 0.75000000 1.0
Rh Rh5 1 0.33310901 0.16655401 0.25000000 1.0
Rh Rh6 1 0.83344599 0.16655401 0.25000000 1.0
Rh Rh7 1 0.16655401 0.33310901 0.75000000 1.0
