PrNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102807 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrNiP

MP-ID

mp-1102807

Elements

Sites

Density

6.8561

g/cm³

Volume

223.38

Å³

Cell a

3.9661

Cell b

3.9661

Cell c

16.3982

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
21.68	4.0995	4.0	(0,0,0,4)
25.94	3.4347	36.3	(1,0,-1,0)
26.51	3.3618	2.3	(1,0,-1,1)
26.51	3.3618	1.1	(1,-1,0,1)
30.74	2.9082	2.6	(1,0,-1,3)
34.05	2.6328	100.0	(1,0,-1,4)
34.05	2.6328	50.0	(1,-1,0,4)
44.18	2.0498	18.7	(0,0,0,8)
45.75	1.9830	16.8	(1,1,-2,0)
45.75	1.9830	33.7	(2,-1,-1,0)
51.17	1.7852	1.1	(1,1,-2,4)
51.17	1.7852	2.1	(2,-1,-1,4)
51.95	1.7602	11.4	(1,0,-1,8)
53.35	1.7174	3.5	(2,0,-2,0)
53.35	1.7174	1.8	(2,-2,0,0)
58.25	1.5840	20.8	(2,0,-2,4)
58.25	1.5840	10.4	(2,-2,0,4)
65.49	1.4252	11.2	(1,1,-2,8)
65.49	1.4252	22.4	(2,-1,-1,8)
71.69	1.3164	3.0	(2,0,-2,8)
71.69	1.3164	1.5	(2,-2,0,8)
72.86	1.2982	1.4	(2,1,-3,0)
72.86	1.2982	2.8	(3,-1,-2,0)
74.77	1.2697	14.7	(1,0,-1,12)

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Energy Properties

Formation Energy/atom

-1.12040

eV/atom

Energy/atom

-6.45076

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0160

eV/atom

Volume/atom

18.62

Å³

c/a Ratio

4.1346

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

Pr · 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

0.7429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4485

smaller = more stable mixing

VEC

6.000

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)

aaadndaw aaadswry aaaelkzb aaaesngb aaafwzkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102807

Reference Citation

The crystal structure and related material properties of PrNiP were obtained from the Materials Project database (MP-ID: mp-1102807, 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_PrNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96606962
_cell_length_b   3.96606962
_cell_length_c   16.39817530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiP
_chemical_formula_sum   'Pr4 Ni4 P4'
_cell_volume   223.38133837
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.00000000  0.00000000  -0.00000000  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.25000000  1.0
  Pr  Pr3  1  0.00000000  0.00000000  0.75000000  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.37561430  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.62438570  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.87561430  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.12438570  1.0
  P  P8  1  0.33333300  0.66666700  0.87466425  1.0
  P  P9  1  0.66666700  0.33333300  0.12533575  1.0
  P  P10  1  0.66666700  0.33333300  0.37466425  1.0
  P  P11  1  0.33333300  0.66666700  0.62533575  1.0

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