Dy(NiB)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079900 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Dy(NiB)2

MP-ID

mp-1079900

Elements

Sites

Density

8.3825

g/cm³

Volume

119.46

Å³

Cell a

4.9376

Cell b

4.9376

Cell c

6.8074

α Angle

59.44

β Angle

59.44

γ Angle

64.12

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
21.53	4.1273	6.9	(1,0,0)
21.68	4.0992	21.7	(1,0,1)
26.63	3.3478	38.7	(1,1,0)
27.11	3.2887	12.3	(1,1,2)
31.68	2.8247	7.3	(1,0,-1)
31.99	2.7978	24.0	(1,0,2)
32.89	2.7230	62.5	(0,0,2)
34.21	2.6208	2.1	(1,-1,0)
37.31	2.4102	43.1	(2,1,1)
37.58	2.3934	65.1	(2,1,2)
38.11	2.3616	100.0	(1,-1,1)
40.62	2.2211	20.0	(2,0,1)
43.25	2.0920	2.0	(2,2,2)
44.10	2.0535	35.1	(2,1,0)
44.81	2.0227	29.5	(2,1,3)
46.62	1.9484	12.5	(1,0,3)
48.19	1.8883	2.1	(1,-1,2)
52.94	1.7294	18.5	(2,0,-1)
53.49	1.7129	1.4	(2,0,3)
54.26	1.6906	2.8	(2,-1,0)
54.33	1.6887	2.3	(2,-1,1)
54.75	1.6767	14.2	(1,1,-2)
55.90	1.6449	8.5	(2,1,-1)
55.92	1.6444	2.7	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.55743

eV/atom

Energy/atom

-6.46492

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7292

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.3787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3075

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadnauw aaadssfv aaaelzlo aaaeucfp aaafcrrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079900

Reference Citation

The crystal structure and related material properties of Dy(NiB)2 were obtained from the Materials Project database (MP-ID: mp-1079900, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Dy(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93763509
_cell_length_b   4.93763509
_cell_length_c   6.80743991
_cell_angle_alpha   59.43640738
_cell_angle_beta   59.43640738
_cell_angle_gamma   64.11696061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(NiB)2
_chemical_formula_sum   'Dy2 Ni4 B4'
_cell_volume   119.45598318
_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  0.12003427  0.87996573  0.25000000  1.0
  Dy  Dy1  1  0.87996573  0.12003427  0.75000000  1.0
  Ni  Ni2  1  0.47032708  0.27971188  0.19966584  1.0
  Ni  Ni3  1  0.72028812  0.52967292  0.30033416  1.0
  Ni  Ni4  1  0.52967292  0.72028812  0.80033416  1.0
  Ni  Ni5  1  0.27971188  0.47032708  0.69966584  1.0
  B  B6  1  0.15580131  0.50252478  0.02569071  1.0
  B  B7  1  0.49747522  0.84419869  0.47430929  1.0
  B  B8  1  0.84419869  0.49747522  0.97430929  1.0
  B  B9  1  0.50252478  0.15580131  0.52569071  1.0

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