CrNiP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079966 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CrNiP

MP-ID

mp-1079966

Elements

Sites

Density

6.5593

g/cm³

Volume

107.59

Å³

Cell a

5.9532

Cell b

5.9532

Cell c

3.5054

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
17.20	5.1557	2.3	(1,0,-1,0)
17.20	5.1557	2.3	(0,1,-1,0)
17.20	5.1556	2.3	(1,-1,0,0)
25.41	3.5054	5.6	(0,0,0,1)
30.02	2.9767	2.4	(1,1,-2,0)
30.02	2.9766	4.7	(2,-1,-1,0)
30.85	2.8988	3.7	(1,0,-1,1)
30.85	2.8988	1.8	(1,-1,0,1)
39.73	2.2690	50.0	(1,1,-2,1)
39.73	2.2689	100.0	(2,-1,-1,1)
43.58	2.0767	56.9	(2,0,-2,1)
43.58	2.0767	28.4	(2,-2,0,1)
46.61	1.9487	21.9	(2,1,-3,0)
46.61	1.9487	11.0	(3,-1,-2,0)
46.61	1.9487	11.0	(1,-3,2,0)
46.61	1.9486	21.9	(3,-2,-1,0)
52.19	1.7527	34.4	(0,0,0,2)
53.31	1.7186	10.0	(3,0,-3,0)
53.31	1.7186	10.0	(0,3,-3,0)
53.31	1.7185	10.0	(3,-3,0,0)
53.83	1.7032	4.8	(2,1,-3,1)
53.83	1.7032	4.8	(1,2,-3,1)
53.83	1.7032	4.7	(3,-1,-2,1)
53.83	1.7032	4.7	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-0.49254

eV/atom

Energy/atom

-7.44209

eV/atom

Energy above Hull

0.0221

eV/atom

Uncorrected Energy

-12.5941

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

0.5888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.1675

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.085210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

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

0.8629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2165

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.908

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmivs aaadsbyc aaaekvrk aaaerdge aaafbwig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079966

Reference Citation

The crystal structure and related material properties of CrNiP were obtained from the Materials Project database (MP-ID: mp-1079966, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95318596
_cell_length_b   5.95318509
_cell_length_c   3.50540018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99872262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiP
_chemical_formula_sum   'Cr3 Ni3 P3'
_cell_volume   107.59018668
_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
  Cr  Cr0  1  -0.00002677  0.40315811  0.50000000  1.0
  Cr  Cr1  1  0.59689040  0.59689533  0.50000000  1.0
  Cr  Cr2  1  0.40318719  -0.00002036  0.50000000  1.0
  Ni  Ni3  1  -0.00002316  0.74444924  -0.00000000  1.0
  Ni  Ni4  1  0.25552714  0.25553237  -0.00000000  1.0
  Ni  Ni5  1  0.74445161  -0.00001531  -0.00000000  1.0
  P  P6  1  0.33335067  0.66669410  -0.00000000  1.0
  P  P7  1  0.66668391  0.33332922  -0.00000000  1.0
  P  P8  1  -0.00004099  -0.00002171  0.50000000  1.0

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