DyNi4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102346 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

DyNi4B

MP-ID

mp-1102346

Elements

Sites

Density

9.0410

g/cm³

Volume

149.90

Å³

Cell a

4.9806

Cell b

4.9923

Cell c

6.9560

α Angle

90.00

β Angle

90.00

γ Angle

119.92

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.53	4.3269	7.0	(0,1,0)
20.58	4.3167	13.9	(1,0,0)
25.61	3.4780	5.6	(0,0,2)
33.04	2.7108	45.1	(0,1,2)
33.08	2.7083	89.7	(1,0,2)
35.98	2.4962	31.4	(1,1,0)
36.07	2.4903	15.6	(2,-1,0)
38.31	2.3495	10.5	(1,1,1)
38.39	2.3446	5.2	(2,-1,1)
38.84	2.3187	17.7	(0,0,3)
41.75	2.1634	37.3	(0,2,0)
41.85	2.1584	74.1	(2,0,0)
43.82	2.0658	4.1	(0,2,1)
43.92	2.0614	8.2	(2,0,1)
44.32	2.0437	3.5	(0,1,3)
44.35	2.0426	7.0	(1,0,3)
44.69	2.0279	100.0	(1,1,2)
44.76	2.0248	49.8	(2,-1,2)
49.72	1.8339	1.4	(2,0,2)
52.63	1.7390	19.3	(0,0,4)
56.27	1.6349	1.2	(1,2,0)
56.33	1.6332	1.2	(2,1,0)
56.43	1.6305	1.2	(3,-1,0)
57.08	1.6136	2.7	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.48861

eV/atom

Energy/atom

-6.22500

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2250

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.3966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

0.5919

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2710

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaezexr aaaezojg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102346

Reference Citation

The crystal structure and related material properties of DyNi4B were obtained from the Materials Project database (MP-ID: mp-1102346, 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_DyNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98063200
_cell_length_b   4.99232111
_cell_length_c   6.95596400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92257668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyNi4B
_chemical_formula_sum   'Dy2 Ni8 B2'
_cell_volume   149.90399889
_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
  Dy  Dy0  1  0.50000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.83332900  0.66665800  0.00000000  1.0
  Ni  Ni3  1  0.16667100  0.33334200  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.70708300  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.70736100  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.70736100  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.29291700  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.29263900  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.29263900  1.0
  B  B10  1  0.83334100  0.66668100  0.50000000  1.0
  B  B11  1  0.16665900  0.33331900  0.50000000  1.0

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