LuAlB4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973540 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LuAlB4

MP-ID

mp-973540

Elements

Sites

Density

6.9492

g/cm³

Volume

117.18

Å³

Cell a

3.4871

Cell b

5.8816

Cell c

5.8816

α Angle

103.74

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.51	5.7133	28.6	(0,1,0)
19.18	4.6266	68.2	(0,1,-1)
24.51	3.6316	74.3	(0,1,1)
25.54	3.4871	83.0	(1,0,0)
30.02	2.9765	16.3	(1,1,0)
31.31	2.8566	79.6	(0,2,0)
31.51	2.8390	72.6	(0,2,-1)
32.14	2.7847	47.3	(1,1,-1)
35.70	2.5153	68.9	(1,1,1)
38.43	2.3422	11.2	(0,2,1)
38.93	2.3133	5.4	(0,2,-2)
40.84	2.2098	100.0	(1,2,0)
40.99	2.2016	92.7	(1,2,-1)
46.55	1.9511	2.0	(0,3,-1)
46.72	1.9443	18.3	(1,2,1)
47.15	1.9277	8.9	(1,2,-2)
47.76	1.9044	18.0	(0,3,0)
50.25	1.8158	16.0	(0,2,2)
50.92	1.7933	28.7	(0,3,-2)
52.48	1.7436	22.5	(2,0,0)
53.84	1.7027	1.7	(1,3,-1)
54.27	1.6903	18.6	(0,3,1)
54.93	1.6714	17.0	(1,3,0)
55.07	1.6676	2.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.55244

eV/atom

Energy/atom

-12.91868

eV/atom

Energy above Hull

0.0042

eV/atom

Uncorrected Energy

-12.9187

eV/atom

Volume/atom

9.76

Å³

c/a Ratio

1.6867

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

K_VRH

181.461

GPa

G_VRH

150.520

GPa

Young's Modulus E

353.749

GPa

Poisson Ratio ν

0.175

Pugh Ratio K/G

1.206

Vickers Hardness Est.

27.195

GPa

Ductility

Ductile

Anisotropy

0.862

Lame λ

81.114

GPa

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

3.3147

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2994

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Interstitial Alloy

Matrix Element

B · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8620

Homogeneous Poisson ν

0.1750

Debye Temperature

1,082.6

Sound Velocity

5,124.6

m/s

Homogeneity

0.1750

Related Tasks

Related computation task IDs (5)

aaadnebf aaadsnri aaaekpvh aaaetzrp aaafiybz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973540

Reference Citation

The crystal structure and related material properties of LuAlB4 were obtained from the Materials Project database (MP-ID: mp-973540, 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_LuAlB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48712399
_cell_length_b   5.88162239
_cell_length_c   5.88162239
_cell_angle_alpha   103.74119244
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAlB4
_chemical_formula_sum   'Lu2 Al2 B8'
_cell_volume   117.17911035
_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
  Lu  Lu0  1  0.00000000  0.69984886  0.30015014  1.0
  Lu  Lu1  1  -0.00000000  0.30015014  0.69984886  1.0
  Al  Al2  1  -0.00000000  0.18029135  0.18029135  1.0
  Al  Al3  1  -0.00000000  0.81970965  0.81970965  1.0
  B  B4  1  0.49999900  0.38270726  0.06287657  1.0
  B  B5  1  0.49999900  0.90698580  0.09301320  1.0
  B  B6  1  0.49999900  0.37918595  0.37918595  1.0
  B  B7  1  0.49999900  0.06287657  0.38270726  1.0
  B  B8  1  0.49999900  0.93712443  0.61729274  1.0
  B  B9  1  0.49999900  0.62081505  0.62081505  1.0
  B  B10  1  0.49999900  0.09301320  0.90698580  1.0
  B  B11  1  0.49999900  0.61729274  0.93712443  1.0

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