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DyNi2B2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6223 · Space group: I4/mmm (#139)

Basic Information

Formula
DyNi2B2C
MP-ID
mp-6223
Elements
4
Sites
6
Density
8.0004
g/cm³
Volume
65.07
ų
Cell a
5.7446
Å
Cell b
5.7446
Å
Cell c
5.7446
Å
α Angle
144.02
°
β Angle
144.02
°
γ Angle
51.80
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 21)
2θd (Å)Ihkl
17.16 5.1676 2.8 (1,1,-1)
26.56 3.3563 62.7 (1,0,-1)
34.72 2.5838 34.5 (2,2,-2)
35.79 2.5092 2.4 (1,-1,0)
36.35 2.4718 39.7 (2,1,-2)
39.94 2.2572 100.0 (2,0,-1)
51.14 1.7861 13.2 (3,2,-3)
51.51 1.7743 26.2 (1,-1,1)
58.87 1.5686 15.2 (2,-1,-1)
63.62 1.4626 22.7 (3,1,-3)
64.67 1.4414 14.9 (3,0,-2)
65.76 1.4201 23.5 (4,2,-3)
68.88 1.3632 4.5 (4,3,-4)
73.27 1.2919 4.2 (4,4,-4)
75.53 1.2588 8.5 (4,1,-3)
75.83 1.2546 7.9 (2,-2,0)
81.99 1.1752 3.0 (2,-1,-2)
86.17 1.1286 9.6 (4,0,-2)
87.12 1.1188 3.4 (3,0,-3)
89.34 1.0966 19.0 (3,-1,-2)
89.76 1.0926 2.9 (5,4,-5)
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Energy Properties

Formation Energy/atom
-0.51356
eV/atom
Energy/atom
-6.97496
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9750
eV/atom
Volume/atom
10.85
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
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų

Elastic Properties

KVRH
174.721
GPa
GVRH
70.588
GPa
Young's Modulus E
186.631
GPa
Poisson Ratio ν
0.322
Pugh Ratio K/G
2.475
Vickers Hardness Est.
5.356
GPa
Ductility
Brittle
Anisotropy
0.473
Lame λ
127.662
GPa

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
0.6480
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3899
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.829
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4730
Homogeneous Poisson ν
0.3220
Debye Temperature
570.7
K
Sound Velocity
3,327.2
m/s
Homogeneity
0.3220

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6223
Reference Citation

The crystal structure and related material properties of DyNi2B2C were obtained from the Materials Project database (MP-ID: mp-6223, 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_DyNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74460959
_cell_length_b   5.74460959
_cell_length_c   5.74460959
_cell_angle_alpha   144.01851953
_cell_angle_beta   144.01851953
_cell_angle_gamma   51.79960012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyNi2B2C
_chemical_formula_sum   'Dy1 Ni2 B2 C1'
_cell_volume   65.07346391
_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
  Dy  Dy0  1  0.00000000  0.00000000  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  0.35573100  0.35573100  0.00000000  1.0
  B  B4  1  0.64426900  0.64426900  0.00000000  1.0
  C  C5  1  0.50000000  0.50000000  0.00000000  1.0
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