Li3Zn

Traditional Materials TRA

MP-ID: mp-976414 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Zn

MP-ID

mp-976414

Elements

Sites

Density

2.2412

g/cm³

Volume

63.89

Å³

Cell a

4.6150

Cell b

4.6150

Cell c

4.6150

α Angle

124.70

β Angle

124.70

γ Angle

82.04

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
24.40	3.6486	100.0	(1,0,0)
25.58	3.4818	22.2	(1,1,-1)
29.49	3.0290	31.1	(0,0,1)
39.43	2.2853	48.1	(1,1,0)
42.19	2.1418	19.8	(1,-1,1)
44.39	2.0408	19.9	(2,1,-1)
49.34	1.8471	28.7	(1,0,1)
50.00	1.8243	13.8	(2,0,0)
52.57	1.7409	5.1	(2,2,-2)
61.20	1.5145	6.3	(0,0,2)
61.43	1.5094	7.1	(2,2,-1)
62.90	1.4775	13.2	(2,1,0)
66.89	1.3988	5.4	(2,-1,1)
67.43	1.3888	5.3	(1,1,1)
69.38	1.3546	4.8	(1,-1,2)
69.59	1.3509	8.3	(3,1,-1)
71.19	1.3245	4.4	(3,2,-2)
75.28	1.2624	13.0	(2,0,1)
78.67	1.2162	3.3	(3,0,0)
82.33	1.1712	5.9	(1,0,2)
84.86	1.1426	4.6	(2,2,0)
86.37	1.1265	5.2	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.08503

eV/atom

Energy/atom

-4.10271

eV/atom

Energy above Hull

0.0250

eV/atom

Uncorrected Energy

-4.1027

eV/atom

Volume/atom

15.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

23.562

GPa

G_VRH

63.284

GPa

Young's Modulus E

100.171

GPa

Poisson Ratio ν

-0.209

Pugh Ratio K/G

0.372

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.450

Lame λ

-18.627

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 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

0.705

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdouh aaaegthr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976414

Reference Citation

The crystal structure and related material properties of Li3Zn were obtained from the Materials Project database (MP-ID: mp-976414, 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_Li3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61495879
_cell_length_b   4.61495879
_cell_length_c   4.61495879
_cell_angle_alpha   124.69549788
_cell_angle_beta   124.69549788
_cell_angle_gamma   82.04300194
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Zn
_chemical_formula_sum   'Li3 Zn1'
_cell_volume   63.88990889
_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
  Li  Li0  1  0.74999900  0.25000000  0.49999900  1.0
  Li  Li1  1  0.25000000  0.74999900  0.49999900  1.0
  Li  Li2  1  0.50000000  0.50000000  -0.00000000  1.0
  Zn  Zn3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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