Navigation

HEAS Data Platform · Materials Science Database

Pr2Ni5B4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102902 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ni5B4
MP-ID
mp-1102902
Elements
3
Sites
11
Density
7.4981
g/cm³
Volume
136.98
ų
Cell a
5.0958
Å
Cell b
5.5060
Å
Cell c
6.1402
Å
α Angle
70.89
°
β Angle
65.48
°
γ Angle
62.43
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.09 5.5073 1.5 (0,0,1)
21.90 4.0583 53.1 (1,1,0)
22.40 3.9687 4.4 (0,1,1)
30.17 2.9619 68.5 (1,1,2)
32.66 2.7421 38.3 (1,0,2)
32.84 2.7274 100.0 (1,2,1)
34.71 2.5843 62.1 (0,1,2)
35.15 2.5529 53.8 (1,2,0)
35.22 2.5479 5.0 (2,1,1)
37.38 2.4058 44.6 (0,2,0)
38.23 2.3544 24.0 (0,2,1)
38.33 2.3481 9.9 (1,2,2)
38.33 2.3481 9.9 (1,-1,-1)
38.95 2.3124 42.0 (2,1,2)
38.95 2.3124 42.0 (2,1,0)
40.04 2.2517 1.4 (2,2,1)
40.04 2.2517 1.4 (2,0,1)
40.38 2.2337 82.5 (0,1,-2)
42.15 2.1441 56.3 (2,2,2)
43.50 2.0802 2.4 (0,2,-1)
44.33 2.0432 49.1 (1,1,3)
44.66 2.0291 74.0 (2,2,0)
45.72 1.9843 7.3 (0,2,2)
50.03 1.8231 1.8 (1,3,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.45193
eV/atom
Energy/atom
-6.38004
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9289
eV/atom
Volume/atom
12.45
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.455
Element Family
3d-TM
Solute Fraction
0.545
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
0.4845
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.966%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3284
smaller = more stable mixing
VEC
6.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.058
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.632
Family
Ni-based Alloy
Matrix Element
Ni · 0.455

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102902
Reference Citation

The crystal structure and related material properties of Pr2Ni5B4 were obtained from the Materials Project database (MP-ID: mp-1102902, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Pr2Ni5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09584434
_cell_length_b   5.50597501
_cell_length_c   6.14015776
_cell_angle_alpha   70.88581081
_cell_angle_beta   65.48317360
_cell_angle_gamma   62.43491292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Ni5B4
_chemical_formula_sum   'Pr2 Ni5 B4'
_cell_volume   136.97980403
_cell_formula_units_Z   1
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  0.27476006  0.80229249  0.64818739  1.0
  Pr  Pr1  1  0.72523994  0.19770751  0.35181261  1.0
  Ni  Ni2  1  0.17709793  0.27912382  0.87279237  1.0
  Ni  Ni3  1  0.67098488  0.27912382  0.87279237  1.0
  Ni  Ni4  1  0.82290207  0.72087618  0.12720763  1.0
  Ni  Ni5  1  0.32901512  0.72087618  0.12720763  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.50000000  1.0
  B  B7  1  0.77922170  0.60087446  0.84068415  1.0
  B  B8  1  0.22077830  0.39912554  0.15931585  1.0
  B  B9  1  0.40142866  0.05901735  0.13812634  1.0
  B  B10  1  0.59857134  0.94098265  0.86187366  1.0
Get direct link