La3Al

Traditional Materials TRA

MP-ID: mp-1084828 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

La3Al

MP-ID

mp-1084828

Elements

Sites

Density

5.9301

g/cm³

Volume

248.49

Å³

Cell a

7.2507

Cell b

7.2507

Cell c

5.4577

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
21.57	4.1193	32.3	(1,0,-1,1)
24.55	3.6254	7.6	(2,-1,-1,0)
28.43	3.1397	24.8	(2,0,-2,0)
32.82	2.7289	24.1	(0,0,0,2)
32.91	2.7215	100.0	(2,0,-2,1)
37.91	2.3734	10.0	(3,-1,-2,0)
41.41	2.1803	3.9	(2,-1,-1,2)
41.49	2.1765	1.2	(3,-1,-2,1)
43.22	2.0931	2.6	(3,0,-3,0)
43.96	2.0596	15.0	(2,0,-2,2)
46.47	1.9543	6.7	(3,0,-3,1)
50.34	1.8127	17.3	(4,-2,-2,0)
51.00	1.7908	8.6	(3,-1,-2,2)
52.36	1.7474	3.0	(1,0,-1,3)
55.31	1.6608	2.5	(3,0,-3,2)
55.38	1.6592	2.3	(4,-1,-3,1)
58.65	1.5741	18.9	(2,0,-2,3)
58.82	1.5698	2.3	(4,0,-4,0)
61.40	1.5099	19.0	(4,-2,-2,2)
61.46	1.5087	13.5	(4,0,-4,1)
67.21	1.3929	5.0	(5,-2,-3,1)
67.21	1.3929	2.5	(5,-3,-2,1)
68.31	1.3731	2.1	(3,0,-3,3)
68.81	1.3644	2.8	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.25790

eV/atom

Energy/atom

-24.24951

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2495

eV/atom

Volume/atom

31.06

Å³

c/a Ratio

0.7527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4458

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 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

0.721

Family

Binary Alloy

Matrix Element

La · 0.750

Related Tasks

Related computation task IDs (5)

aaadnauc aaadssmk aaaelgrg aaaeuago aaafxdbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084828

Reference Citation

The crystal structure and related material properties of La3Al were obtained from the Materials Project database (MP-ID: mp-1084828, 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_La3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25074057
_cell_length_b   7.25074057
_cell_length_c   5.45772188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Al
_chemical_formula_sum   'La6 Al2'
_cell_volume   248.48877644
_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  0.81790613  0.18209387  0.25000000  1.0
  La  La1  1  0.81790613  0.63581326  0.25000000  1.0
  La  La2  1  0.36418674  0.18209387  0.25000000  1.0
  La  La3  1  0.18209387  0.81790613  0.75000000  1.0
  La  La4  1  0.18209387  0.36418674  0.75000000  1.0
  La  La5  1  0.63581326  0.81790613  0.75000000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.25000000  1.0
  Al  Al7  1  0.66666700  0.33333300  0.75000000  1.0

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