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YCuNi3B

High-Entropy Materials HEA

MP-ID: mp-3291432 · Space group: P6/mmm (#191)

Basic Information

Formula
YCuNi3B
MP-ID
mp-3291432
Elements
4
Sites
12
Density
7.5602
g/cm³
Volume
149.07
ų
Cell a
5.0099
Å
Cell b
5.0099
Å
Cell c
6.8580
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.47 4.3387 1.5 (1,0,-1,0)
24.27 3.6665 1.5 (1,0,-1,1)
33.30 2.6902 54.3 (1,0,-1,2)
35.85 2.5050 20.4 (2,-1,-1,0)
38.25 2.3529 20.6 (2,-1,-1,1)
39.42 2.2860 21.4 (0,0,0,3)
41.63 2.1694 77.4 (2,0,-2,0)
43.77 2.0683 10.6 (2,0,-2,1)
43.77 2.0683 5.3 (0,2,-2,1)
44.81 2.0227 100.0 (2,-1,-1,2)
44.81 2.0224 12.9 (1,0,-1,3)
49.73 1.8333 12.2 (2,0,-2,2)
49.73 1.8333 6.1 (0,2,-2,2)
53.44 1.7145 12.2 (0,0,0,4)
58.67 1.5736 11.3 (2,0,-2,3)
62.81 1.4794 16.5 (3,-1,-2,2)
64.42 1.4462 3.4 (3,0,-3,0)
66.02 1.4151 3.8 (3,0,-3,1)
66.03 1.4148 11.6 (2,-1,-1,4)
68.40 1.3716 1.5 (0,0,0,5)
69.94 1.3451 9.4 (2,0,-2,4)
70.69 1.3326 23.6 (3,0,-3,2)
70.70 1.3325 5.9 (3,-1,-2,3)
75.98 1.2525 8.3 (4,-2,-2,0)
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Energy Properties

Formation Energy/atom
-0.45967
eV/atom
Energy/atom
-12.86832
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.8683
eV/atom
Volume/atom
12.42
ų
c/a Ratio
1.3689

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
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 · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
0.5598
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.605%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2705
smaller = more stable mixing
VEC
7.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291432
Reference Citation

The crystal structure and related material properties of YCuNi3B were obtained from the Materials Project database (MP-ID: mp-3291432, 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_YCuNi3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00989830
_cell_length_b   5.00989816
_cell_length_c   6.85795124
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuNi3B
_chemical_formula_sum   'Y2 Cu2 Ni6 B2'
_cell_volume   149.06745212
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.00000000  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.70510140  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.70510140  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.70510140  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.29489860  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.29489860  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.29489860  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0
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