Lu3Al

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973266 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Lu3Al

MP-ID

mp-973266

Elements

Sites

Density

9.2577

g/cm³

Volume

197.98

Å³

Cell a

6.6091

Cell b

6.6091

Cell c

5.2337

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.48	5.7237	6.6	(1,0,-1,0)
23.03	3.8624	39.6	(1,0,-1,1)
26.98	3.3046	14.4	(2,-1,-1,0)
31.25	2.8618	11.9	(2,0,-2,0)
31.25	2.8618	23.8	(2,-2,0,0)
34.27	2.6168	37.8	(0,0,0,2)
35.76	2.5110	100.0	(2,0,-2,1)
35.76	2.5110	50.0	(0,2,-2,1)
37.80	2.3799	1.6	(1,0,-1,2)
41.75	2.1633	2.0	(3,-1,-2,0)
41.75	2.1633	3.9	(2,1,-3,0)
44.15	2.0515	7.9	(2,-1,-1,2)
45.36	1.9993	6.0	(3,-1,-2,1)
45.36	1.9993	1.2	(1,-3,2,1)
47.06	1.9312	15.5	(2,0,-2,2)
47.06	1.9312	7.7	(0,2,-2,2)
47.67	1.9079	1.1	(3,0,-3,0)
47.67	1.9079	2.2	(3,-3,0,0)
55.03	1.6688	3.9	(1,0,-1,3)
55.08	1.6674	5.3	(3,-1,-2,2)
55.63	1.6523	18.5	(4,-2,-2,0)
55.63	1.6523	9.3	(2,-4,2,0)
60.01	1.5417	3.4	(3,0,-3,2)
60.99	1.5191	3.4	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

-0.23351

eV/atom

Energy/atom

-30.47645

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-30.4764

eV/atom

Volume/atom

24.75

Å³

c/a Ratio

0.7919

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0024

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

53.348

GPa

G_VRH

33.866

GPa

Young's Modulus E

83.854

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.575

Vickers Hardness Est.

6.227

GPa

Ductility

Ductile

Anisotropy

0.111

Lame λ

30.771

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Binary Alloy

Matrix Element

Lu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1110

Homogeneous Poisson ν

0.2380

Debye Temperature

592.3

Sound Velocity

2,120.4

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (5)

aaadokav aaadvuos aaaelhvf aaaeqiae aaafbghh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973266

Reference Citation

The crystal structure and related material properties of Lu3Al were obtained from the Materials Project database (MP-ID: mp-973266, 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_Lu3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60912331
_cell_length_b   6.60912225
_cell_length_c   5.23367467
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Al
_chemical_formula_sum   'Lu6 Al2'
_cell_volume   197.98167468
_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  0.82761332  0.17238568  0.75000100  1.0
  Lu  Lu1  1  0.34477335  0.17238568  0.75000100  1.0
  Lu  Lu2  1  0.82761332  0.65522665  0.75000100  1.0
  Lu  Lu3  1  0.17238568  0.82761332  0.25000100  1.0
  Lu  Lu4  1  0.65522665  0.82761332  0.25000100  1.0
  Lu  Lu5  1  0.17238568  0.34477235  0.25000100  1.0
  Al  Al6  1  0.66666700  0.33333200  0.25000100  1.0
  Al  Al7  1  0.33333300  0.66666700  0.75000100  1.0

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