SmNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102777 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmNiP

MP-ID

mp-1102777

Elements

Sites

Density

7.5187

g/cm³

Volume

212.04

Å³

Cell a

3.9242

Cell b

3.9242

Cell c

15.8998

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

4.0517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.7742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4303

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadndzj aaadslui aaaekofr aaaetxfr aaafixml

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

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