PrNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-861608 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

PrNiB4

MP-ID

mp-861608

Elements

Sites

Density

6.2845

g/cm³

Volume

256.66

Å³

Cell a

6.9562

Cell b

6.9562

Cell c

6.9558

α Angle

112.81

β Angle

112.81

γ Angle

102.99

Space Group

I4/mmm

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
15.40	5.7544	3.6	(1,0,0)
15.40	5.7544	3.6	(0,1,0)
15.40	5.7539	3.6	(0,1,-1)
15.40	5.7539	3.6	(1,0,-1)
20.51	4.3310	26.0	(1,1,-1)
23.11	3.8491	100.0	(1,-1,1)
23.11	3.8491	100.0	(1,-1,-1)
26.29	3.3893	1.6	(1,1,0)
26.30	3.3891	3.3	(2,0,-1)
26.30	3.3889	1.7	(1,1,-2)
27.89	3.1994	7.4	(1,0,1)
27.89	3.1994	7.4	(0,1,1)
27.89	3.1994	7.5	(2,-1,0)
27.89	3.1993	7.5	(1,-2,0)
27.89	3.1993	7.5	(1,-2,1)
27.89	3.1993	7.5	(2,-1,-1)
27.89	3.1992	7.5	(0,1,-2)
27.89	3.1992	7.5	(1,0,-2)
31.08	2.8772	59.9	(2,0,0)
31.08	2.8772	59.9	(0,2,0)
31.09	2.8770	59.9	(0,2,-2)
31.09	2.8769	59.9	(2,0,-2)
32.91	2.7217	25.6	(0,0,2)
32.91	2.7217	25.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.51009

eV/atom

Energy/atom

-6.72562

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3536

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3329

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaachsnt aaadtgme aaaeskoc aaafrzgx aaafzzbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861608

Reference Citation

The crystal structure and related material properties of PrNiB4 were obtained from the Materials Project database (MP-ID: mp-861608, 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_PrNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95617147
_cell_length_b   6.95617385
_cell_length_c   6.95579352
_cell_angle_alpha   112.80570395
_cell_angle_beta   112.80500208
_cell_angle_gamma   102.98664813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiB4
_chemical_formula_sum   'Pr4 Ni4 B16'
_cell_volume   256.66374423
_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  0.20642967  0.20643144  0.00013300  1.0
  Pr  Pr1  1  0.79356736  0.79356901  0.99986462  1.0
  Pr  Pr2  1  0.74997552  0.25001185  0.49999778  1.0
  Pr  Pr3  1  0.25001871  0.74998944  0.49999787  1.0
  Ni  Ni4  1  0.49993273  0.27327622  0.77330326  1.0
  Ni  Ni5  1  0.50007650  0.72672259  0.22670599  1.0
  Ni  Ni6  1  0.72672242  0.50007149  0.22669927  1.0
  Ni  Ni7  1  0.27328178  0.49992746  0.77330316  1.0
  B  B8  1  0.11308600  0.27711901  0.39022268  1.0
  B  B9  1  0.88691238  0.72288040  0.60977529  1.0
  B  B10  1  0.88687326  0.27720404  0.16409202  1.0
  B  B11  1  0.11312565  0.72279539  0.83590636  1.0
  B  B12  1  0.72287376  0.88691251  0.60976889  1.0
  B  B13  1  0.27712858  0.11308874  0.39023505  1.0
  B  B14  1  0.72278939  0.11312707  0.83590189  1.0
  B  B15  1  0.27721304  0.88687197  0.16409977  1.0
  B  B16  1  0.41622728  0.41622721  0.53037599  1.0
  B  B17  1  0.88588742  0.88588868  0.46963762  1.0
  B  B18  1  0.58381586  0.11403757  0.99995606  1.0
  B  B19  1  0.11403634  0.58381847  0.99995702  1.0
  B  B20  1  0.58377068  0.58377183  0.46962203  1.0
  B  B21  1  0.11411050  0.11411064  0.53035963  1.0
  B  B22  1  0.88596148  0.41618327  0.00004237  1.0
  B  B23  1  0.41618169  0.88596370  0.00004340  1.0

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