NdNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102901 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdNiP

MP-ID

mp-1102901

Elements

Sites

Density

7.0959

g/cm³

Volume

218.95

Å³

Cell a

3.9481

Cell b

3.9481

Cell c

16.2199

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 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)

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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

Å³

c/a Ratio

4.1083

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

Nd · 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

0.1622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4439

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.736

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbch aaadsujq aaaekqws aaaetzza aaafiowr

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

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