PrInNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1179946 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrInNi

MP-ID

mp-1179946

Elements

Sites

Density

7.4694

g/cm³

Volume

209.70

Å³

Cell a

7.8957

Cell b

7.8957

Cell c

3.8669

α Angle

90.00

β Angle

90.00

γ Angle

119.56

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
22.37	3.9743	4.9	(1,1,-2,0)
22.52	3.9477	10.1	(2,-1,-1,0)
23.00	3.8669	1.8	(0,0,0,1)
32.30	2.7715	50.0	(1,1,-2,1)
32.41	2.7625	100.0	(2,-1,-1,1)
39.36	2.2894	54.4	(3,0,-3,0)
39.63	2.2742	26.7	(3,-3,0,0)
45.98	1.9739	1.5	(4,-2,-2,0)
46.07	1.9700	1.0	(3,0,-3,1)
47.00	1.9335	16.3	(0,0,0,2)
51.72	1.7674	13.2	(2,2,-4,1)
52.02	1.7581	12.7	(2,-4,2,1)
52.02	1.7581	12.7	(4,-2,-2,1)
52.64	1.7386	1.0	(1,1,-2,2)
52.72	1.7364	2.2	(2,-1,-1,2)
62.92	1.4772	26.3	(3,0,-3,2)
63.11	1.4731	13.0	(3,-3,0,2)
66.88	1.3990	11.6	(4,1,-5,1)
67.07	1.3955	5.9	(1,-5,4,1)
67.07	1.3955	5.9	(5,-1,-4,1)
67.38	1.3898	5.8	(4,-5,1,1)
67.38	1.3898	5.8	(5,-4,-1,1)
71.17	1.3248	4.5	(3,3,-6,0)
71.73	1.3159	4.4	(3,-6,3,0)

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Energy Properties

Formation Energy/atom

-0.31054

eV/atom

Energy/atom

-4.75547

eV/atom

Energy above Hull

0.1201

eV/atom

Uncorrected Energy

-4.7555

eV/atom

Volume/atom

23.30

Å³

c/a Ratio

0.4898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

0.000

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

1.0480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3412

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeabkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1179946

Reference Citation

The crystal structure and related material properties of PrInNi were obtained from the Materials Project database (MP-ID: mp-1179946, 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_PrInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89566710
_cell_length_b   7.89566754
_cell_length_c   3.86691200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.55663442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrInNi
_chemical_formula_sum   'Pr3 In3 Ni3'
_cell_volume   209.69862919
_cell_formula_units_Z   3
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  0.34041500  0.34041500  0.50000000  1.0
  Pr  Pr1  1  0.66216400  0.00140900  0.50000000  1.0
  Pr  Pr2  1  0.00140900  0.66216400  0.50000000  1.0
  In  In3  1  0.67095800  0.67095800  0.00000000  1.0
  In  In4  1  0.32902100  0.00019800  0.00000000  1.0
  In  In5  1  0.00019800  0.32902100  0.00000000  1.0
  Ni  Ni6  1  0.99847000  0.99847000  0.00000000  1.0
  Ni  Ni7  1  0.66538000  0.33208300  0.00000000  1.0
  Ni  Ni8  1  0.33208300  0.66538000  0.00000000  1.0

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