Basic Information
Formula
NdNiP
MP-ID
mp-1102901
Elements
3
Sites
12
Density
7.0959
g/cm³
Volume
218.95
ų
Cell a
3.9481
Å
Cell b
3.9481
Å
Cell c
16.2199
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 |
|---|---|---|---|
| 21.92 | 4.0550 | 4.3 | (0,0,0,4) |
| 26.06 | 3.4191 | 37.6 | (1,0,-1,0) |
| 26.64 | 3.3456 | 2.3 | (1,0,-1,1) |
| 26.64 | 3.3456 | 1.1 | (1,-1,0,1) |
| 30.94 | 2.8898 | 1.6 | (1,0,-1,3) |
| 34.31 | 2.6139 | 100.0 | (1,0,-1,4) |
| 34.31 | 2.6139 | 50.0 | (1,-1,0,4) |
| 38.24 | 2.3533 | 1.4 | (1,0,-1,5) |
| 44.70 | 2.0275 | 18.3 | (0,0,0,8) |
| 45.97 | 1.9740 | 16.9 | (1,1,-2,0) |
| 45.97 | 1.9740 | 33.7 | (2,-1,-1,0) |
| 51.49 | 1.7749 | 1.1 | (1,1,-2,4) |
| 51.49 | 1.7749 | 2.3 | (2,-1,-1,4) |
| 52.47 | 1.7439 | 11.7 | (1,0,-1,8) |
| 53.61 | 1.7096 | 3.7 | (2,0,-2,0) |
| 53.61 | 1.7096 | 1.8 | (2,-2,0,0) |
| 58.60 | 1.5753 | 20.9 | (2,0,-2,4) |
| 58.60 | 1.5753 | 10.4 | (2,-2,0,4) |
| 66.06 | 1.4144 | 11.1 | (1,1,-2,8) |
| 66.06 | 1.4144 | 22.2 | (2,-1,-1,8) |
| 72.29 | 1.3070 | 3.0 | (2,0,-2,8) |
| 72.29 | 1.3070 | 1.5 | (2,-2,0,8) |
| 73.25 | 1.2923 | 1.5 | (2,1,-3,0) |
| 73.25 | 1.2923 | 2.9 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-1.14709
eV/atom
Energy/atom
-6.46834
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.0510
eV/atom
Volume/atom
18.25
ų
c/a Ratio
4.1083
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 · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102901
Reference Citation
The crystal structure and related material properties of NdNiP were obtained from the Materials Project database (MP-ID: mp-1102901, 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_NdNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94807198
_cell_length_b 3.94807198
_cell_length_c 16.21993526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998959
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiP
_chemical_formula_sum 'Nd4 Ni4 P4'
_cell_volume 218.95250456
_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 -0.00000000 0.00000000 0.50000000 1.0
Nd Nd1 1 -0.00000000 0.00000000 -0.00000000 1.0
Nd Nd2 1 -0.00000000 0.00000000 0.25000000 1.0
Nd Nd3 1 -0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333300 0.66666700 0.37497471 1.0
Ni Ni5 1 0.66666700 0.33333300 0.62502529 1.0
Ni Ni6 1 0.66666700 0.33333300 0.87497471 1.0
Ni Ni7 1 0.33333300 0.66666700 0.12502529 1.0
P P8 1 0.33333300 0.66666700 0.87513889 1.0
P P9 1 0.66666700 0.33333300 0.12486111 1.0
P P10 1 0.66666700 0.33333300 0.37513889 1.0
P P11 1 0.33333300 0.66666700 0.62486111 1.0
