NdNi
传统材料 TRAMP-ID: mp-999339 · Space group: Cmcm (#63)
Basic Information
Formula
NdNi
MP-ID
mp-999339
Elements
2
Sites
4
Density
7.8045
g/cm³
Volume
86.36
ų
Cell a
3.8237
Å
Cell b
4.3396
Å
Cell c
5.5444
Å
α Angle
90.00
°
β Angle
69.83
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.04 | 5.2044 | 2.5 | (0,0,1) |
| 24.81 | 3.5892 | 6.0 | (1,0,0) |
| 26.75 | 3.3329 | 36.4 | (0,1,1) |
| 32.37 | 2.7658 | 100.0 | (1,1,0) |
| 34.47 | 2.6022 | 24.8 | (0,0,2) |
| 34.92 | 2.5694 | 42.0 | (1,0,-1) |
| 40.42 | 2.2317 | 17.1 | (0,1,2) |
| 40.81 | 2.2110 | 53.2 | (1,1,-1) |
| 41.62 | 2.1698 | 28.9 | (0,2,0) |
| 47.56 | 1.9118 | 19.6 | (2,0,1) |
| 49.06 | 1.8568 | 2.1 | (1,2,0) |
| 54.46 | 1.6849 | 4.1 | (1,1,-2) |
| 54.46 | 1.6849 | 4.1 | (1,1,3) |
| 55.11 | 1.6665 | 12.9 | (0,2,2) |
| 55.40 | 1.6584 | 10.1 | (2,1,0) |
| 55.42 | 1.6578 | 22.1 | (1,2,-1) |
| 57.19 | 1.6108 | 13.1 | (0,1,3) |
| 60.05 | 1.5407 | 9.9 | (2,0,-1) |
| 64.14 | 1.4519 | 4.1 | (2,1,-1) |
| 64.14 | 1.4519 | 4.1 | (2,1,3) |
| 65.02 | 1.4344 | 15.0 | (2,2,1) |
| 67.17 | 1.3937 | 2.9 | (0,3,1) |
| 67.60 | 1.3859 | 6.4 | (1,0,-3) |
| 67.60 | 1.3859 | 6.4 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.31951
eV/atom
Energy/atom
-5.59366
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9704
eV/atom
Volume/atom
21.59
ų
c/a Ratio
1.4500
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Nd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999339
Reference Citation
The crystal structure and related material properties of NdNi were obtained from the Materials Project database (MP-ID: mp-999339, 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_NdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82366000
_cell_length_b 4.33956402
_cell_length_c 5.54440656
_cell_angle_alpha 90.00000000
_cell_angle_beta 69.82911222
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNi
_chemical_formula_sum 'Nd2 Ni2'
_cell_volume 86.35601841
_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 0.13763775 0.75000000 0.72472350 1.0
Nd Nd1 1 0.86236225 0.25000000 0.27527650 1.0
Ni Ni2 1 0.43017036 0.75000000 0.13965728 1.0
Ni Ni3 1 0.56982964 0.25000000 0.86034272 1.0
