Lu3AlN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017627 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Lu3AlN

MP-ID

mp-1017627

Elements

Sites

Density

9.6342

g/cm³

Volume

97.54

Å³

Cell a

4.6031

Cell b

4.6031

Cell c

4.6031

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
19.28	4.6031	27.1	(1,0,0)
27.40	3.2549	15.4	(1,1,0)
33.73	2.6576	100.0	(1,1,1)
39.14	2.3016	55.3	(2,0,0)
43.99	2.0586	12.9	(2,1,0)
48.44	1.8792	7.0	(2,1,1)
56.55	1.6275	37.9	(2,2,0)
60.32	1.5344	6.2	(2,2,1)
63.96	1.4556	3.2	(3,1,0)
67.48	1.3879	41.4	(3,1,1)
70.92	1.3288	12.8	(2,2,2)
74.29	1.2767	2.7	(3,2,0)
77.61	1.2302	3.7	(3,2,1)
84.12	1.1508	6.2	(4,0,0)
87.34	1.1164	3.6	(4,1,0)

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Energy Properties

Formation Energy/atom

-1.13123

eV/atom

Energy/atom

-27.15133

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1513

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

99.463

GPa

G_VRH

75.583

GPa

Young's Modulus E

180.921

GPa

Poisson Ratio ν

0.197

Pugh Ratio K/G

1.316

Vickers Hardness Est.

15.214

GPa

Ductility

Ductile

Anisotropy

0.020

Lame λ

49.074

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.1146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6867

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Lu · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0200

Homogeneous Poisson ν

0.1970

Debye Temperature

819.9

Sound Velocity

3,091.1

m/s

Homogeneity

0.1970

Related Tasks

Related computation task IDs (5)

aaadnuqp aaadwega aaaehitw aaaetdne aaafizlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017627

Reference Citation

The crystal structure and related material properties of Lu3AlN were obtained from the Materials Project database (MP-ID: mp-1017627, 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_Lu3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60314447
_cell_length_b   4.60314447
_cell_length_c   4.60314447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3AlN
_chemical_formula_sum   'Lu3 Al1 N1'
_cell_volume   97.53574744
_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  0.50000000  0.50000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  -0.00000000  0.50000000  1.0
  Lu  Lu2  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  -0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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