Pr(NiSb)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078736 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Pr(NiSb)2

MP-ID

mp-1078736

Elements

Sites

Density

8.3675

g/cm³

Volume

199.17

Å³

Cell a

4.4768

Cell b

4.4768

Cell c

9.9379

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.85	4.9689	3.8	(0,0,2)
26.80	3.3260	1.4	(1,0,2)
26.80	3.3260	1.4	(1,0,-2)
26.91	3.3126	9.0	(0,0,3)
28.19	3.1656	19.9	(1,1,0)
29.62	3.0163	4.7	(1,1,1)
29.62	3.0163	14.0	(1,1,-1)
33.57	2.6698	33.0	(1,1,2)
33.57	2.6698	66.0	(1,-1,2)
33.57	2.6698	33.0	(1,1,-2)
33.66	2.6629	46.4	(1,0,3)
33.66	2.6629	46.4	(1,0,-3)
36.15	2.4845	4.8	(0,0,4)
40.29	2.2384	100.0	(2,0,0)
46.46	1.9544	6.8	(1,1,4)
46.46	1.9544	13.7	(1,-1,4)
46.46	1.9544	6.8	(1,1,-4)
49.12	1.8547	3.5	(2,0,3)
49.12	1.8547	3.5	(2,0,-3)
50.22	1.8166	13.4	(1,0,5)
50.22	1.8166	13.4	(1,0,-5)
53.48	1.7135	12.2	(2,1,3)
53.48	1.7135	12.2	(2,-1,3)
53.48	1.7135	12.2	(2,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.72266

eV/atom

Energy/atom

-5.64541

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6372

eV/atom

Volume/atom

19.92

Å³

c/a Ratio

2.2199

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.8869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3457

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadncsj aaadssrz aaaemtqi aaaetyuh aaafsdkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078736

Reference Citation

The crystal structure and related material properties of Pr(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-1078736, 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_Pr(NiSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47679572
_cell_length_b   4.47679572
_cell_length_c   9.93787450
_cell_angle_alpha   89.99997500
_cell_angle_beta   89.99997500
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(NiSb)2
_chemical_formula_sum   'Pr2 Ni4 Sb4'
_cell_volume   199.17189856
_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  0.75000000  0.75000000  0.23872098  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.76127902  1.0
  Ni  Ni2  1  0.75000000  0.24999900  -0.00000000  1.0
  Ni  Ni3  1  0.25000000  0.75000100  -0.00000000  1.0
  Ni  Ni4  1  0.75000000  0.75000000  0.62189882  1.0
  Ni  Ni5  1  0.25000000  0.25000000  0.37810118  1.0
  Sb  Sb6  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb7  1  0.25000000  0.75000000  0.50000000  1.0
  Sb  Sb8  1  0.75000000  0.75000000  0.87497852  1.0
  Sb  Sb9  1  0.25000000  0.25000000  0.12502148  1.0

Get direct link