LaAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-959 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaAl3

MP-ID

mp-959

Elements

Sites

Density

4.0696

g/cm³

Volume

179.41

Å³

Cell a

6.6946

Cell b

6.6946

Cell c

4.6225

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

Yes

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
15.28	5.7977	15.2	(1,0,-1,0)
24.63	3.6143	63.4	(1,0,-1,1)
24.63	3.6143	31.7	(1,-1,0,1)
26.63	3.3473	50.5	(2,-1,-1,0)
30.85	2.8988	25.7	(2,0,-2,0)
36.59	2.4559	100.0	(2,0,-2,1)
38.97	2.3112	20.6	(0,0,0,2)
41.20	2.1913	2.9	(1,2,-3,0)
41.20	2.1913	14.6	(3,-1,-2,0)
42.09	2.1469	2.8	(1,0,-1,2)
45.83	1.9801	18.2	(3,-1,-2,1)
45.83	1.9801	3.6	(3,-2,-1,1)
47.02	1.9326	2.7	(0,3,-3,0)
47.02	1.9326	5.4	(3,0,-3,0)
47.82	1.9019	20.6	(2,-1,-1,2)
50.50	1.8072	4.2	(0,2,-2,2)
50.50	1.8072	8.4	(2,0,-2,2)
51.24	1.7830	1.2	(0,3,-3,1)
51.24	1.7830	2.3	(3,0,-3,1)
54.85	1.6736	5.4	(2,2,-4,0)
54.85	1.6736	10.9	(4,-2,-2,0)
57.30	1.6080	1.4	(3,1,-4,0)
57.30	1.6080	1.4	(4,-1,-3,0)
58.00	1.5902	10.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.48935

eV/atom

Energy/atom

-12.97462

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9746

eV/atom

Volume/atom

22.43

Å³

c/a Ratio

0.6905

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

61.963

GPa

G_VRH

41.255

GPa

Young's Modulus E

101.286

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.502

Vickers Hardness Est.

7.950

GPa

Ductility

Ductile

Anisotropy

1.014

Lame λ

34.460

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.886

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0140

Homogeneous Poisson ν

0.2280

Debye Temperature

372.1

Sound Velocity

3,525.7

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaadmnxl aaadsuwj aaaeldxm aaaeuqmv aaafxida

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-959

Reference Citation

The crystal structure and related material properties of LaAl3 were obtained from the Materials Project database (MP-ID: mp-959, 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_LaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69457614
_cell_length_b   6.69457669
_cell_length_c   4.62247581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl3
_chemical_formula_sum   'La2 Al6'
_cell_volume   179.41201337
_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
  La  La0  1  0.33333300  0.66666700  0.25000000  1.0
  La  La1  1  0.66666700  0.33333300  0.75000000  1.0
  Al  Al2  1  0.86446291  0.72892782  0.25000000  1.0
  Al  Al3  1  0.13553709  0.86446291  0.75000000  1.0
  Al  Al4  1  0.72892782  0.86446291  0.75000000  1.0
  Al  Al5  1  0.27107218  0.13553709  0.25000000  1.0
  Al  Al6  1  0.86446291  0.13553709  0.25000000  1.0
  Al  Al7  1  0.13553709  0.27107218  0.75000000  1.0

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