Basic Information
Formula
Nd5IrRu
MP-ID
mp-3295460
Elements
3
Sites
14
Density
8.3901
g/cm³
Volume
401.57
ų
Cell a
8.9231
Å
Cell b
8.9231
Å
Cell c
7.3276
Å
α Angle
84.05
°
β Angle
84.05
°
γ Angle
43.84
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 10.75 | 8.2262 | 3.9 | (1,1,0) |
| 12.15 | 7.2818 | 1.9 | (0,0,1) |
| 14.34 | 6.1749 | 12.6 | (1,0,0) |
| 15.32 | 5.7825 | 3.6 | (1,1,1) |
| 17.14 | 5.1731 | 4.3 | (1,1,-1) |
| 19.23 | 4.6151 | 55.0 | (1,0,-1) |
| 20.98 | 4.2340 | 1.6 | (2,1,0) |
| 21.61 | 4.1131 | 8.4 | (2,2,0) |
| 23.37 | 3.8057 | 7.4 | (2,1,1) |
| 23.62 | 3.7660 | 1.5 | (2,2,1) |
| 25.23 | 3.5303 | 1.8 | (2,1,-1) |
| 26.76 | 3.3309 | 1.5 | (1,-1,0) |
| 27.88 | 3.1997 | 9.8 | (1,1,-2) |
| 27.92 | 3.1955 | 36.7 | (1,0,2) |
| 28.92 | 3.0874 | 3.8 | (2,0,0) |
| 28.99 | 3.0803 | 13.2 | (1,0,-2) |
| 29.49 | 3.0291 | 33.1 | (1,-1,1) |
| 29.49 | 3.0291 | 33.1 | (1,-1,-1) |
| 30.30 | 2.9502 | 100.0 | (3,2,0) |
| 30.93 | 2.8913 | 40.2 | (2,2,2) |
| 30.98 | 2.8864 | 47.6 | (2,1,2) |
| 30.98 | 2.8863 | 44.2 | (2,0,1) |
| 31.56 | 2.8350 | 24.4 | (3,2,1) |
| 31.96 | 2.8006 | 54.1 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.41427
eV/atom
Energy/atom
-32.53912
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5391
eV/atom
Volume/atom
28.68
ų
c/a Ratio
0.8212
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.656
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.714
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295460
Reference Citation
The crystal structure and related material properties of Nd5IrRu were obtained from the Materials Project database (MP-ID: mp-3295460, 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_Nd5IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92309506
_cell_length_b 8.92309503
_cell_length_c 7.32764169
_cell_angle_alpha 84.05032702
_cell_angle_beta 84.05032542
_cell_angle_gamma 43.83791492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5IrRu
_chemical_formula_sum 'Nd10 Ir2 Ru2'
_cell_volume 401.57139629
_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
Nd Nd0 1 0.01521246 0.79962345 0.91458551 1.0
Nd Nd1 1 0.20037655 0.98478754 0.58541449 1.0
Nd Nd2 1 0.98034292 0.20509692 0.08784507 1.0
Nd Nd3 1 0.79490308 0.01965708 0.41215493 1.0
Nd Nd4 1 0.35699769 0.21218036 0.81743990 1.0
Nd Nd5 1 0.78781964 0.64300231 0.68256010 1.0
Nd Nd6 1 0.64724310 0.78684395 0.18422680 1.0
Nd Nd7 1 0.21315605 0.35275690 0.31577320 1.0
Nd Nd8 1 0.57008705 0.42991295 0.75000000 1.0
Nd Nd9 1 0.42976242 0.57023758 0.25000000 1.0
Ir Ir10 1 0.17549652 0.60077741 0.57483692 1.0
Ir Ir11 1 0.39922259 0.82450348 0.92516308 1.0
Ru Ru12 1 0.82641093 0.39703200 0.42676890 1.0
Ru Ru13 1 0.60296800 0.17358907 0.07323110 1.0
