PrNiSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1024955 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrNiSb

MP-ID

mp-1024955

Elements

Sites

Density

7.6991

g/cm³

Volume

138.62

Å³

Cell a

4.3563

Cell b

4.3563

Cell c

8.4348

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 21)

2θ	d (Å)	I	hkl
21.07	4.2174	1.8	(0,0,0,2)
23.58	3.7726	3.0	(1,0,-1,0)
23.58	3.7726	1.5	(1,-1,0,0)
25.87	3.4439	7.1	(1,0,-1,1)
31.83	2.8118	100.0	(1,0,-1,2)
39.99	2.2544	1.5	(1,0,-1,3)
41.46	2.1781	47.0	(2,-1,-1,0)
42.89	2.1087	14.2	(0,0,0,4)
46.95	1.9353	1.1	(2,-1,-1,2)
49.52	1.8408	1.2	(2,0,-2,1)
49.52	1.8407	1.3	(1,0,-1,4)
53.19	1.7219	15.4	(2,0,-2,2)
53.19	1.7219	7.7	(2,-2,0,2)
61.17	1.5150	29.0	(2,-1,-1,4)
69.60	1.3508	6.7	(2,1,-3,2)
69.60	1.3508	13.5	(3,-1,-2,2)
71.64	1.3173	9.3	(1,0,-1,6)
75.62	1.2575	5.1	(3,0,-3,0)
75.62	1.2575	2.6	(3,-3,0,0)
86.30	1.1272	3.8	(2,0,-2,6)
86.30	1.1272	1.9	(2,-2,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.88307

eV/atom

Energy/atom

-5.78461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2679

eV/atom

Volume/atom

23.10

Å³

c/a Ratio

1.9363

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

K_VRH

88.333

GPa

G_VRH

35.539

GPa

Young's Modulus E

94.009

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.486

Vickers Hardness Est.

2.566

GPa

Ductility

Brittle

Anisotropy

0.328

Lame λ

64.640

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

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

1.3152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4048

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3280

Homogeneous Poisson ν

0.3230

Debye Temperature

304.9

Sound Velocity

2,406.8

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (5)

aaadoqwh aaadwepi aaaegtwd aaaepovw aaafbiof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024955

Reference Citation

The crystal structure and related material properties of PrNiSb were obtained from the Materials Project database (MP-ID: mp-1024955, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrNiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35625794
_cell_length_b   4.35625794
_cell_length_c   8.43480756
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiSb
_chemical_formula_sum   'Pr2 Ni2 Sb2'
_cell_volume   138.62227460
_cell_formula_units_Z   2
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  0.00000000  1.0
  Pr  Pr1  1  0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.66666700  0.33333300  0.74999900  1.0
  Ni  Ni3  1  0.33333300  0.66666700  0.25000100  1.0
  Sb  Sb4  1  0.66666700  0.33333300  0.25000100  1.0
  Sb  Sb5  1  0.33333300  0.66666700  0.74999900  1.0

Get direct link