Y(NiB)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079994 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Y(NiB)2

MP-ID

mp-1079994

Elements

Sites

Density

6.2957

g/cm³

Volume

120.23

Å³

Cell a

4.9512

Cell b

4.9512

Cell c

6.8069

α Angle

59.42

β Angle

59.42

γ Angle

64.37

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
21.44	4.1437	2.1	(1,0,0)
21.59	4.1157	2.3	(1,0,1)
26.62	3.3488	20.7	(1,1,0)
27.10	3.2906	1.0	(1,1,2)
31.95	2.8015	11.8	(1,0,2)
32.93	2.7199	58.4	(0,0,2)
33.99	2.6372	3.5	(1,-1,0)
37.22	2.4156	40.0	(2,1,1)
37.49	2.3989	68.9	(2,1,2)
37.92	2.3730	100.0	(1,-1,1)
40.41	2.2319	8.3	(2,0,1)
44.04	2.0560	34.7	(2,1,0)
44.74	2.0255	28.7	(2,1,3)
46.24	1.9634	2.0	(1,0,-2)
46.61	1.9485	8.3	(1,0,3)
48.06	1.8933	3.5	(1,-1,2)
52.81	1.7336	12.8	(2,0,-1)
54.80	1.6752	12.6	(1,1,-2)
55.88	1.6454	6.3	(2,1,-1)
56.07	1.6403	1.0	(3,1,2)
56.85	1.6194	19.9	(2,1,4)
58.24	1.5842	4.9	(3,2,2)
59.37	1.5568	1.1	(2,-1,-1)
59.55	1.5523	2.3	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.54903

eV/atom

Energy/atom

-6.83466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3848

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.3748

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

0.3305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3075

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmjhd aaadsobv aaaekvfy aaaetzxf aaafcruc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079994

Reference Citation

The crystal structure and related material properties of Y(NiB)2 were obtained from the Materials Project database (MP-ID: mp-1079994, 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_Y(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95119885
_cell_length_b   4.95119885
_cell_length_c   6.80685804
_cell_angle_alpha   59.41907897
_cell_angle_beta   59.41907897
_cell_angle_gamma   64.36695581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(NiB)2
_chemical_formula_sum   'Y2 Ni4 B4'
_cell_volume   120.22835097
_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  0.11870095  0.88129905  0.25000000  1.0
  Y  Y1  1  0.88129905  0.11870095  0.75000000  1.0
  Ni  Ni2  1  0.46990065  0.28041384  0.20007379  1.0
  Ni  Ni3  1  0.71958616  0.53009935  0.29992621  1.0
  Ni  Ni4  1  0.53009935  0.71958616  0.79992621  1.0
  Ni  Ni5  1  0.28041384  0.46990065  0.70007379  1.0
  B  B6  1  0.15540950  0.50270907  0.02627080  1.0
  B  B7  1  0.49729093  0.84459050  0.47372920  1.0
  B  B8  1  0.84459050  0.49729093  0.97372920  1.0
  B  B9  1  0.50270907  0.15540950  0.52627080  1.0

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