Ni(BW)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070761 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ni(BW)2

MP-ID

mp-1070761

Elements

Sites

Density

14.5049

g/cm³

Volume

51.29

Å³

Cell a

4.4945

Cell b

4.4945

Cell c

4.4945

α Angle

138.40

β Angle

119.22

γ Angle

76.35

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
23.26	3.8240	4.6	(0,1,-1)
25.21	3.5331	33.9	(1,1,-1)
30.73	2.9091	23.9	(1,0,-1)
34.32	2.6127	60.0	(1,-1,0)
39.64	2.2737	41.0	(1,-1,1)
43.06	2.1007	100.0	(2,0,-1)
43.26	2.0915	46.1	(1,2,-2)
47.56	1.9120	16.8	(0,2,-2)
48.00	1.8953	16.1	(2,1,-2)
50.98	1.7914	16.0	(2,-1,0)
51.75	1.7666	4.2	(2,2,-2)
57.76	1.5961	15.4	(1,-1,-1)
63.95	1.4558	11.4	(3,0,-1)
64.01	1.4546	5.8	(2,0,-2)
67.10	1.3950	2.9	(1,3,-3)
68.53	1.3693	9.4	(2,-2,1)
69.67	1.3496	8.6	(2,3,-3)
72.33	1.3064	14.0	(2,-2,0)
73.25	1.2923	13.4	(3,2,-3)
74.29	1.2767	18.3	(1,-3,2)
74.43	1.2747	9.9	(0,3,-3)
74.83	1.2688	18.2	(3,0,-2)
77.98	1.2253	8.2	(3,-1,-1)
81.23	1.1843	2.2	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.43945

eV/atom

Energy/atom

-26.32145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3215

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

1.0000

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

B · 0.400

Element Family

Metalloid-Nonmetal

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

0.5117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1842

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (5)

aaaciyce aaadswgz aaaemjdb aaaeuptv aaafxhjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070761

Reference Citation

The crystal structure and related material properties of Ni(BW)2 were obtained from the Materials Project database (MP-ID: mp-1070761, 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_Ni(BW)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49446490
_cell_length_b   4.49446490
_cell_length_c   4.49446490
_cell_angle_alpha   138.39807714
_cell_angle_beta   119.21974410
_cell_angle_gamma   76.35318224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(BW)2
_chemical_formula_sum   'Ni1 B2 W2'
_cell_volume   51.28700116
_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
  Ni  Ni0  1  -0.00000000  -0.00000000  0.00000000  1.0
  B  B1  1  0.70380702  0.50000000  0.20380702  1.0
  B  B2  1  0.29619298  0.50000000  0.79619298  1.0
  W  W3  1  0.70059029  0.20059029  0.50000000  1.0
  W  W4  1  0.29940971  0.79940971  0.50000000  1.0

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