LiLa3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973415 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiLa3

MP-ID

mp-973415

Elements

Sites

Density

5.4769

g/cm³

Volume

256.90

Å³

Cell a

7.3753

Cell b

7.3753

Cell c

5.4534

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
13.86	6.3872	5.1	(1,0,-1,0)
21.43	4.1474	37.4	(1,0,-1,1)
24.13	3.6877	13.9	(2,-1,-1,0)
27.94	3.1936	24.8	(2,0,-2,0)
32.49	2.7558	100.0	(2,0,-2,1)
32.85	2.7267	22.1	(0,0,0,2)
35.81	2.5078	1.0	(1,0,-1,2)
37.25	2.4141	7.1	(3,-1,-2,0)
40.88	2.2075	5.9	(3,-1,-2,1)
41.17	2.1925	6.8	(2,-1,-1,2)
42.46	2.1291	3.4	(3,0,-3,0)
43.65	2.0737	14.7	(2,0,-2,2)
45.75	1.9833	2.2	(3,0,-3,1)
49.43	1.8438	19.6	(4,-2,-2,0)
50.49	1.8075	5.9	(3,-1,-2,2)
52.33	1.7484	3.4	(1,0,-1,3)
54.46	1.6848	4.9	(4,-1,-3,1)
54.70	1.6781	3.3	(3,0,-3,2)
57.74	1.5968	3.0	(4,0,-4,0)
58.42	1.5798	18.6	(2,0,-2,3)
60.41	1.5325	15.7	(4,0,-4,1)
60.63	1.5274	21.1	(4,-2,-2,2)
64.13	1.4522	1.6	(3,-1,-2,3)
66.02	1.4151	4.0	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

0.14494

eV/atom

Energy/atom

-22.76032

eV/atom

Energy above Hull

0.1449

eV/atom

Uncorrected Energy

-4.0343

eV/atom

Volume/atom

32.11

Å³

c/a Ratio

0.7394

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

23.830

GPa

G_VRH

8.867

GPa

Young's Modulus E

23.666

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.687

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.399

Lame λ

17.919

GPa

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

0.625

Family

Binary Alloy

Matrix Element

La · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3990

Homogeneous Poisson ν

0.3340

Debye Temperature

133.7

Sound Velocity

1,427.6

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (2)

aaacdkfd aaaecsui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973415

Reference Citation

The crystal structure and related material properties of LiLa3 were obtained from the Materials Project database (MP-ID: mp-973415, 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_LiLa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37529043
_cell_length_b   7.37529043
_cell_length_c   5.45343300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa3
_chemical_formula_sum   'Li2 La6'
_cell_volume   256.89689243
_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
  Li  Li0  1  0.66666700  0.33333300  0.25000000  1.0
  Li  Li1  1  0.33333300  0.66666700  0.75000000  1.0
  La  La2  1  0.82495200  0.17504800  0.75000000  1.0
  La  La3  1  0.35009500  0.17504800  0.75000000  1.0
  La  La4  1  0.82495200  0.64990500  0.75000000  1.0
  La  La5  1  0.17504800  0.35009500  0.25000000  1.0
  La  La6  1  0.64990500  0.82495200  0.25000000  1.0
  La  La7  1  0.17504800  0.82495200  0.25000000  1.0

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