NdN
传统材料 TRAMP-ID: mp-1009237 · Space group: Pm-3m (#221)
Basic Information
Formula
NdN
MP-ID
mp-1009237
Elements
2
Sites
2
Density
8.5739
g/cm³
Volume
30.65
ų
Cell a
3.1295
Å
Cell b
3.1295
Å
Cell c
3.1295
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.52 | 3.1295 | 89.3 | (1,0,0) |
| 40.78 | 2.2129 | 100.0 | (1,1,0) |
| 50.51 | 1.8068 | 25.7 | (1,1,1) |
| 59.03 | 1.5647 | 16.4 | (2,0,0) |
| 66.85 | 1.3995 | 33.9 | (2,1,0) |
| 74.23 | 1.2776 | 32.6 | (2,1,1) |
| 88.34 | 1.1064 | 10.7 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.85118
eV/atom
Energy/atom
-20.12456
eV/atom
Energy above Hull
0.7815
eV/atom
Uncorrected Energy
-7.1253
eV/atom
Volume/atom
15.32
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
133.053
GPa
GVRH
-76.883
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.731
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.483
Lame λ
184.308
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Nd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009237
Reference Citation
The crystal structure and related material properties of NdN were obtained from the Materials Project database (MP-ID: mp-1009237, 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_NdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12946900
_cell_length_b 3.12946900
_cell_length_c 3.12946900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdN
_chemical_formula_sum 'Nd1 N1'
_cell_volume 30.64869319
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
