LuNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865491 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LuNiB4

MP-ID

mp-865491

Elements

Sites

Density

8.3354

g/cm³

Volume

220.65

Å³

Cell a

3.3408

Cell b

5.8381

Cell c

11.3132

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
15.67	5.6566	3.5	(0,0,2)
17.09	5.1881	6.0	(0,1,-1)
17.09	5.1880	6.0	(0,1,1)
21.88	4.0625	18.2	(0,1,-2)
21.88	4.0625	18.2	(0,1,2)
26.68	3.3408	100.0	(1,0,0)
28.17	3.1677	23.0	(0,1,-3)
28.17	3.1677	23.0	(0,1,3)
31.09	2.8766	2.4	(1,0,2)
31.63	2.8283	45.9	(0,0,4)
31.66	2.8265	42.7	(0,2,-1)
31.66	2.8265	42.8	(0,2,1)
31.86	2.8088	2.1	(1,-1,1)
31.86	2.8088	2.1	(1,1,-1)
31.86	2.8088	2.1	(1,-1,-1)
31.86	2.8088	2.1	(1,1,1)
34.77	2.5804	7.6	(1,-1,2)
34.77	2.5804	7.6	(1,1,-2)
34.77	2.5804	7.6	(1,-1,-2)
34.77	2.5804	7.6	(1,1,2)
35.26	2.5454	12.9	(0,1,-4)
35.26	2.5453	12.9	(0,1,4)
39.02	2.3083	10.8	(0,2,-3)
39.02	2.3083	10.8	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.56803

eV/atom

Energy/atom

-6.73793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8523

eV/atom

Volume/atom

9.19

Å³

c/a Ratio

3.3864

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

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

0.7059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2813

smaller = more stable mixing

VEC

4.000

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaachydx aaadrhqx aaaetmgd aaafbroi aaagamtp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865491

Reference Citation

The crystal structure and related material properties of LuNiB4 were obtained from the Materials Project database (MP-ID: mp-865491, 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_LuNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34082869
_cell_length_b   5.83811281
_cell_length_c   11.31322638
_cell_angle_alpha   90.00023599
_cell_angle_beta   90.00000179
_cell_angle_gamma   90.00002793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiB4
_chemical_formula_sum   'Lu4 Ni4 B16'
_cell_volume   220.65469201
_cell_formula_units_Z   4
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  0.50000090  0.62698958  0.64998345  1.0
  Lu  Lu1  1  0.49999872  0.37307661  0.34998725  1.0
  Lu  Lu2  1  0.49999988  0.12693550  0.84998627  1.0
  Lu  Lu3  1  0.49999856  0.87305385  0.15002358  1.0
  Ni  Ni4  1  0.50000104  0.63342367  0.91164216  1.0
  Ni  Ni5  1  0.50000191  0.36652835  0.08864268  1.0
  Ni  Ni6  1  0.49999926  0.13343454  0.58837848  1.0
  Ni  Ni7  1  0.50000141  0.86652438  0.41140248  1.0
  B  B8  1  -0.00000084  0.86352154  0.96719845  1.0
  B  B9  1  -0.00000052  0.13648794  0.03285716  1.0
  B  B10  1  0.00000019  0.36354325  0.53279110  1.0
  B  B11  1  0.00000055  0.63650575  0.46713620  1.0
  B  B12  1  0.00000023  0.97852386  0.69191148  1.0
  B  B13  1  -0.00000027  0.02147194  0.30804395  1.0
  B  B14  1  0.00000003  0.47853568  0.80806817  1.0
  B  B15  1  -0.00000053  0.52146990  0.19196629  1.0
  B  B16  1  0.00000002  0.78584850  0.81456225  1.0
  B  B17  1  -0.00000033  0.21410503  0.18546851  1.0
  B  B18  1  0.00000018  0.28587776  0.68542274  1.0
  B  B19  1  -0.00000019  0.71410952  0.31453760  1.0
  B  B20  1  0.00000043  0.88579285  0.54752428  1.0
  B  B21  1  0.00000015  0.11424932  0.45240754  1.0
  B  B22  1  -0.00000027  0.38576750  0.95246388  1.0
  B  B23  1  -0.00000050  0.61422418  0.04759303  1.0

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