Basic Information
Formula
PrNi4B
MP-ID
mp-1101772
Elements
3
Sites
12
Density
8.1461
g/cm³
Volume
157.57
ų
Cell a
5.0899
Å
Cell b
5.0899
Å
Cell c
7.0230
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.14 | 4.4080 | 9.0 | (1,0,-1,0) |
| 25.36 | 3.5115 | 2.9 | (0,0,0,2) |
| 32.60 | 2.7465 | 100.0 | (1,0,-1,2) |
| 35.27 | 2.5450 | 35.2 | (2,-1,-1,0) |
| 37.59 | 2.3927 | 15.0 | (2,-1,-1,1) |
| 38.45 | 2.3410 | 16.9 | (0,0,0,3) |
| 40.95 | 2.2040 | 93.6 | (2,0,-2,0) |
| 43.01 | 2.1029 | 12.1 | (2,0,-2,1) |
| 43.79 | 2.0675 | 10.0 | (1,0,-1,3) |
| 43.94 | 2.0607 | 81.6 | (2,-1,-1,2) |
| 43.94 | 2.0607 | 40.8 | (1,1,-2,2) |
| 48.78 | 1.8668 | 4.0 | (2,0,-2,2) |
| 52.09 | 1.7558 | 15.1 | (0,0,0,4) |
| 55.13 | 1.6661 | 1.1 | (3,-1,-2,0) |
| 56.41 | 1.6311 | 5.1 | (1,0,-1,4) |
| 57.42 | 1.6047 | 9.5 | (2,0,-2,3) |
| 61.62 | 1.5052 | 21.2 | (3,-1,-2,2) |
| 61.62 | 1.5052 | 10.6 | (2,1,-3,2) |
| 63.29 | 1.4693 | 2.1 | (3,-3,0,0) |
| 63.29 | 1.4693 | 4.2 | (3,0,-3,0) |
| 64.48 | 1.4452 | 12.0 | (2,-1,-1,4) |
| 64.48 | 1.4452 | 6.0 | (1,1,-2,4) |
| 64.83 | 1.4382 | 2.8 | (3,0,-3,1) |
| 66.58 | 1.4046 | 1.3 | (0,0,0,5) |
Energy Properties
Formation Energy/atom
-0.39974
eV/atom
Energy/atom
-6.16565
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.1657
eV/atom
Volume/atom
13.13
ų
c/a Ratio
1.3798
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.167
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
0.5663
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.909%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3041
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.222
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101772
Reference Citation
The crystal structure and related material properties of PrNi4B were obtained from the Materials Project database (MP-ID: mp-1101772, 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_PrNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08989220
_cell_length_b 5.08989220
_cell_length_c 7.02300800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNi4B
_chemical_formula_sum 'Pr2 Ni8 B2'
_cell_volume 157.56906274
_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 0.33333300 0.66666600 0.00000000 1.0
Ni Ni3 1 0.66666700 0.33333400 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.29415900 1.0
Ni Ni5 1 0.50000000 0.50000000 0.29415900 1.0
Ni Ni6 1 0.00000000 0.50000000 0.29415900 1.0
Ni Ni7 1 0.50000000 0.00000000 0.70584100 1.0
Ni Ni8 1 0.50000000 0.50000000 0.70584100 1.0
Ni Ni9 1 0.00000000 0.50000000 0.70584100 1.0
B B10 1 0.33333300 0.66666600 0.50000000 1.0
B B11 1 0.66666700 0.33333400 0.50000000 1.0
