Lu2(NiB2)3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8771 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Lu2(NiB2)3

MP-ID

mp-8771

Elements

Sites

Density

8.8857

g/cm³

Volume

110.42

Å³

Cell a

3.4058

Cell b

5.7136

Cell c

5.7136

α Angle

96.70

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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
20.81	4.2692	15.1	(0,1,-1)
23.43	3.7972	49.6	(0,1,1)
26.17	3.4058	76.7	(1,0,0)
30.61	2.9202	13.7	(1,1,0)
31.53	2.8373	52.7	(0,0,2)
31.53	2.8373	52.7	(0,2,0)
33.63	2.6651	16.9	(0,1,-2)
33.63	2.6651	16.9	(0,2,-1)
33.66	2.6624	45.4	(1,1,-1)
35.40	2.5354	18.7	(1,1,1)
41.42	2.1799	100.0	(1,0,2)
41.42	2.1799	100.0	(1,2,0)
42.34	2.1346	35.7	(0,2,-2)
43.10	2.0989	5.5	(1,1,-2)
43.10	2.0989	5.5	(1,2,-1)
45.91	1.9765	8.3	(1,1,2)
45.91	1.9765	8.3	(1,2,1)
47.91	1.8986	33.1	(0,2,2)
48.10	1.8915	4.1	(0,0,3)
48.10	1.8915	4.1	(0,3,0)
48.95	1.8608	6.5	(0,1,-3)
48.95	1.8608	6.5	(0,3,-1)
50.46	1.8087	24.5	(1,2,-2)
52.77	1.7348	2.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.59830

eV/atom

Energy/atom

-6.64013

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8458

eV/atom

Volume/atom

10.04

Å³

c/a Ratio

1.6776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0064

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

202.613

GPa

G_VRH

141.073

GPa

Young's Modulus E

343.497

GPa

Poisson Ratio ν

0.217

Pugh Ratio K/G

1.436

Vickers Hardness Est.

20.687

GPa

Ductility

Ductile

Anisotropy

0.057

Lame λ

108.564

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.545

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.5846

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2857

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.752

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Interstitial Alloy

Matrix Element

B · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0570

Homogeneous Poisson ν

0.2170

Debye Temperature

820.0

Sound Velocity

4,407.2

m/s

Homogeneity

0.2170

Related Tasks

Related computation task IDs (5)

aaadnbmx aaadsweg aaaektwg aaaeucgs aaafxdgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8771

Reference Citation

The crystal structure and related material properties of Lu2(NiB2)3 were obtained from the Materials Project database (MP-ID: mp-8771, 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_Lu2(NiB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40575250
_cell_length_b   5.71359417
_cell_length_c   5.71359683
_cell_angle_alpha   96.69743627
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2(NiB2)3
_chemical_formula_sum   'Lu2 Ni3 B6'
_cell_volume   110.42266515
_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
  Lu  Lu0  1  0.00000000  0.72408440  0.27591709  1.0
  Lu  Lu1  1  0.00000000  0.27591560  0.72408291  1.0
  Ni  Ni2  1  0.00000000  0.77315751  0.77315587  1.0
  Ni  Ni3  1  0.00000000  0.22684249  0.22684413  1.0
  Ni  Ni4  1  0.50000000  0.00000000  -0.00000000  1.0
  B  B5  1  0.50000000  0.61240297  0.61240263  1.0
  B  B6  1  0.50000000  0.38759703  0.38759737  1.0
  B  B7  1  0.50000000  0.91724838  0.61653886  1.0
  B  B8  1  0.50000000  0.08275162  0.38346114  1.0
  B  B9  1  0.50000000  0.61653915  0.91724800  1.0
  B  B10  1  0.50000000  0.38346085  0.08275200  1.0

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