Basic Information
Formula
MoPRu
MP-ID
mp-1095073
Elements
3
Sites
9
Density
9.4023
g/cm³
Volume
120.79
ų
Cell a
3.8574
Å
Cell b
6.0133
Å
Cell c
6.0132
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.03 | 5.2076 | 1.2 | (0,1,-1,0) |
| 17.03 | 5.2076 | 1.2 | (0,1,-1,-1) |
| 17.03 | 5.2075 | 1.2 | (0,0,0,1) |
| 23.06 | 3.8574 | 2.4 | (1,0,-1,0) |
| 28.80 | 3.0997 | 9.7 | (1,1,-2,0) |
| 28.80 | 3.0997 | 9.7 | (1,1,-2,-1) |
| 28.80 | 3.0997 | 9.7 | (1,0,-1,1) |
| 29.71 | 3.0066 | 12.4 | (0,2,-2,-1) |
| 29.71 | 3.0066 | 12.4 | (0,1,-1,1) |
| 29.71 | 3.0066 | 12.4 | (0,1,-1,-2) |
| 34.44 | 2.6038 | 1.9 | (0,2,-2,0) |
| 34.44 | 2.6038 | 1.9 | (0,2,-2,-2) |
| 34.44 | 2.6038 | 1.9 | (0,0,0,2) |
| 37.94 | 2.3714 | 100.0 | (1,2,-3,-1) |
| 37.94 | 2.3714 | 100.0 | (1,1,-2,1) |
| 37.94 | 2.3714 | 100.0 | (1,-1,0,2) |
| 41.86 | 2.1582 | 23.4 | (1,2,-3,0) |
| 41.86 | 2.1582 | 23.4 | (1,-2,1,0) |
| 41.86 | 2.1582 | 46.8 | (1,2,-3,-2) |
| 41.86 | 2.1581 | 46.8 | (1,0,-1,2) |
| 46.12 | 1.9683 | 18.3 | (0,3,-3,-1) |
| 46.12 | 1.9683 | 18.3 | (0,3,-3,-2) |
| 46.12 | 1.9683 | 18.3 | (0,2,-2,1) |
| 46.12 | 1.9683 | 18.3 | (0,2,-2,-3) |
Energy Properties
Formation Energy/atom
-0.50460
eV/atom
Energy/atom
-20.67079
eV/atom
Energy above Hull
0.0364
eV/atom
Uncorrected Energy
-8.9992
eV/atom
Volume/atom
13.42
ų
c/a Ratio
1.5588
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5314
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.570
Family
Mo-rich Multi-Component
Matrix Element
Mo · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095073
Reference Citation
The crystal structure and related material properties of MoPRu were obtained from the Materials Project database (MP-ID: mp-1095073, 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_MoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85743999
_cell_length_b 6.01326427
_cell_length_c 6.01315085
_cell_angle_alpha 120.00048896
_cell_angle_beta 89.99999994
_cell_angle_gamma 89.99999831
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPRu
_chemical_formula_sum 'Mo3 P3 Ru3'
_cell_volume 120.79252511
_cell_formula_units_Z 3
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 0.49999998 0.59405493 0.99999907 1.0
Mo Mo1 1 0.50000000 0.40592649 0.40593097 1.0
Mo Mo2 1 0.50000001 0.99999461 0.59406789 1.0
P P3 1 -0.00000002 0.33332591 0.66666900 1.0
P P4 1 -0.00000000 0.66665320 0.33332997 1.0
P P5 1 0.50000000 0.99999405 0.00000220 1.0
Ru Ru6 1 0.00000002 0.26156084 0.00000390 1.0
Ru Ru7 1 0.00000000 0.73840691 0.73842575 1.0
Ru Ru8 1 -0.00000000 0.99998506 0.26157126 1.0
