Basic Information
Formula
SmNiP
MP-ID
mp-1102777
Elements
3
Sites
12
Density
7.5187
g/cm³
Volume
212.04
ų
Cell a
3.9242
Å
Cell b
3.9242
Å
Cell c
15.8998
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.37 | 3.9749 | 3.3 | (0,0,0,4) |
| 26.22 | 3.3985 | 26.8 | (1,0,-1,0) |
| 26.83 | 3.3234 | 2.3 | (1,0,-1,1) |
| 34.73 | 2.5831 | 100.0 | (1,0,-1,4) |
| 38.78 | 2.3220 | 1.1 | (1,0,-1,5) |
| 45.65 | 1.9875 | 11.8 | (0,0,0,8) |
| 46.27 | 1.9621 | 33.9 | (2,-1,-1,0) |
| 51.97 | 1.7594 | 1.8 | (2,-1,-1,4) |
| 53.40 | 1.7156 | 8.1 | (1,0,-1,8) |
| 53.96 | 1.6992 | 1.3 | (2,-2,0,0) |
| 53.96 | 1.6992 | 2.6 | (2,0,-2,0) |
| 59.13 | 1.5625 | 7.0 | (2,-2,0,4) |
| 59.13 | 1.5625 | 14.0 | (2,0,-2,4) |
| 67.02 | 1.3963 | 21.8 | (2,-1,-1,8) |
| 73.30 | 1.2915 | 3.2 | (2,0,-2,8) |
| 73.76 | 1.2845 | 2.1 | (3,-1,-2,0) |
| 73.76 | 1.2845 | 1.0 | (2,1,-3,0) |
| 77.29 | 1.2345 | 9.5 | (1,0,-1,12) |
| 78.21 | 1.2223 | 12.3 | (3,-1,-2,4) |
| 78.21 | 1.2223 | 6.2 | (2,1,-3,4) |
| 85.77 | 1.1328 | 1.9 | (3,-3,0,0) |
| 85.77 | 1.1328 | 3.7 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-1.17814
eV/atom
Energy/atom
-6.48287
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1914
eV/atom
Volume/atom
17.67
ų
c/a Ratio
4.0517
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
Sm · 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
Sm-rich Multi-Component
Matrix Element
Sm · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102777
Reference Citation
The crystal structure and related material properties of SmNiP were obtained from the Materials Project database (MP-ID: mp-1102777, 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_SmNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92422154
_cell_length_b 3.92422154
_cell_length_c 15.89974568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiP
_chemical_formula_sum 'Sm4 Ni4 P4'
_cell_volume 212.04488714
_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
Sm Sm0 1 -0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 -0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 -0.00000000 0.00000000 0.25000000 1.0
Sm Sm3 1 -0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333300 0.66666700 0.37351670 1.0
Ni Ni5 1 0.66666700 0.33333300 0.62648330 1.0
Ni Ni6 1 0.66666700 0.33333300 0.87351670 1.0
Ni Ni7 1 0.33333300 0.66666700 0.12648330 1.0
P P8 1 0.33333300 0.66666700 0.87578238 1.0
P P9 1 0.66666700 0.33333300 0.12421762 1.0
P P10 1 0.66666700 0.33333300 0.37578238 1.0
P P11 1 0.33333300 0.66666700 0.62421762 1.0
