YNi2B2C
High-Entropy Materials HEAMP-ID: mp-6576 · Space group: I4/mmm (#139)
Basic Information
Formula
YNi2B2C
MP-ID
mp-6576
Elements
4
Sites
6
Density
6.0997
g/cm³
Volume
65.32
ų
Cell a
5.7614
Å
Cell b
5.7614
Å
Cell c
5.7614
Å
α Angle
144.13
°
β Angle
144.13
°
γ Angle
51.64
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.10 | 5.1863 | 4.2 | (1,1,-1) |
| 26.55 | 3.3577 | 27.0 | (1,0,-1) |
| 34.59 | 2.5931 | 34.3 | (2,2,-2) |
| 36.28 | 2.4765 | 22.6 | (2,1,-2) |
| 39.91 | 2.2589 | 100.0 | (2,0,-1) |
| 50.62 | 1.8033 | 1.7 | (3,1,-2) |
| 50.99 | 1.7910 | 6.6 | (3,2,-3) |
| 51.50 | 1.7744 | 26.5 | (1,-1,1) |
| 58.87 | 1.5688 | 6.5 | (2,-1,-1) |
| 63.53 | 1.4644 | 21.5 | (3,1,-3) |
| 64.62 | 1.4424 | 8.0 | (3,0,-2) |
| 65.57 | 1.4236 | 23.3 | (4,2,-3) |
| 68.64 | 1.3674 | 1.8 | (4,3,-4) |
| 72.97 | 1.2966 | 4.1 | (4,4,-4) |
| 75.41 | 1.2605 | 4.1 | (4,1,-3) |
| 75.82 | 1.2547 | 7.7 | (2,-2,0) |
| 81.98 | 1.1753 | 1.2 | (2,-1,-2) |
| 86.09 | 1.1294 | 8.8 | (4,0,-2) |
| 87.07 | 1.1192 | 1.8 | (3,0,-3) |
| 89.31 | 1.0968 | 17.7 | (3,-1,-2) |
| 89.38 | 1.0962 | 1.4 | (5,4,-5) |
Energy Properties
Formation Energy/atom
-0.50312
eV/atom
Energy/atom
-7.27965
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.2797
eV/atom
Volume/atom
10.89
ų
c/a Ratio
1.0000
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
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.3912
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.082%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3899
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6576
Reference Citation
The crystal structure and related material properties of YNi2B2C were obtained from the Materials Project database (MP-ID: mp-6576, 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_YNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76144136
_cell_length_b 5.76144136
_cell_length_c 5.76144136
_cell_angle_alpha 144.12521061
_cell_angle_beta 144.12521061
_cell_angle_gamma 51.64009985
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi2B2C
_chemical_formula_sum 'Y1 Ni2 B2 C1'
_cell_volume 65.31524371
_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
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1.0
B B3 1 0.14390200 0.14390200 0.00000000 1.0
B B4 1 0.85609800 0.85609800 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
