NdRu2
传统材料 TRAMP-ID: mp-1102217 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NdRu2
MP-ID
mp-1102217
Elements
2
Sites
12
Density
10.3829
g/cm³
Volume
221.59
ų
Cell a
5.2936
Å
Cell b
5.2936
Å
Cell c
9.1310
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.57 | 3.2350 | 1.2 | (1,-1,0,-2) |
| 27.57 | 3.2349 | 2.4 | (1,0,-1,-2) |
| 27.57 | 3.2349 | 1.2 | (1,-1,0,2) |
| 27.57 | 3.2349 | 2.3 | (1,0,-1,2) |
| 33.87 | 2.6468 | 80.0 | (2,-1,-1,0) |
| 33.87 | 2.6468 | 40.0 | (1,1,-2,0) |
| 35.40 | 2.5357 | 46.8 | (1,-1,0,-3) |
| 35.40 | 2.5357 | 93.3 | (1,0,-1,-3) |
| 35.40 | 2.5357 | 93.6 | (1,0,-1,3) |
| 35.40 | 2.5357 | 46.6 | (1,-1,0,3) |
| 39.31 | 2.2922 | 12.2 | (2,-2,0,0) |
| 39.31 | 2.2922 | 24.4 | (2,0,-2,0) |
| 39.35 | 2.2898 | 100.0 | (2,-1,-1,-2) |
| 39.35 | 2.2898 | 100.0 | (2,-1,-1,2) |
| 39.35 | 2.2898 | 100.0 | (1,1,-2,2) |
| 39.48 | 2.2827 | 44.4 | (0,0,0,4) |
| 40.58 | 2.2232 | 39.8 | (2,-2,0,-1) |
| 40.58 | 2.2232 | 39.9 | (2,-2,0,1) |
| 40.58 | 2.2232 | 39.9 | (2,0,-2,-1) |
| 40.58 | 2.2232 | 39.9 | (0,2,-2,1) |
| 40.58 | 2.2232 | 79.7 | (2,0,-2,1) |
| 44.21 | 2.0485 | 6.0 | (2,-2,0,-2) |
| 44.21 | 2.0485 | 5.9 | (2,0,-2,-2) |
| 44.21 | 2.0485 | 5.9 | (0,2,-2,2) |
Energy Properties
Formation Energy/atom
-0.16643
eV/atom
Energy/atom
-26.92212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9221
eV/atom
Volume/atom
18.47
ų
c/a Ratio
1.7249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
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
Ru · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Ru · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102217
Reference Citation
The crystal structure and related material properties of NdRu2 were obtained from the Materials Project database (MP-ID: mp-1102217, 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_NdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29358178
_cell_length_b 5.29358178
_cell_length_c 9.13095370
_cell_angle_alpha 89.99933649
_cell_angle_beta 90.00067002
_cell_angle_gamma 120.00048765
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRu2
_chemical_formula_sum 'Nd4 Ru8'
_cell_volume 221.58680295
_cell_formula_units_Z 4
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 0.66667987 0.33332013 0.56751844 1.0
Nd Nd1 1 0.33332148 0.66667852 0.43245739 1.0
Nd Nd2 1 0.33331878 0.66668122 0.06746231 1.0
Nd Nd3 1 0.66667966 0.33332034 0.93256714 1.0
Ru Ru4 1 0.00000129 -0.00000229 0.49990549 1.0
Ru Ru5 1 0.00000140 -0.00000140 0.00009236 1.0
Ru Ru6 1 0.16907467 0.33808818 0.75020958 1.0
Ru Ru7 1 0.16898231 0.83101769 0.75020859 1.0
Ru Ru8 1 0.66191182 0.83092533 0.75020958 1.0
Ru Ru9 1 0.83090301 0.66186676 0.24979028 1.0
Ru Ru10 1 0.83099045 0.16900955 0.24978957 1.0
Ru Ru11 1 0.33813324 0.16909699 0.24979028 1.0
