Li3Ag

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977126 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3Ag

MP-ID

mp-977126

Elements

Sites

Density

3.2303

g/cm³

Volume

132.31

Å³

Cell a

5.7569

Cell b

5.7569

Cell c

4.6097

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
17.79	4.9856	22.0	(1,-1,0,0)
17.79	4.9856	22.0	(0,1,-1,0)
17.79	4.9856	22.0	(1,0,-1,0)
26.33	3.3847	100.0	(1,-1,0,1)
26.33	3.3847	50.0	(1,0,-1,1)
31.07	2.8785	22.0	(1,-2,1,0)
31.07	2.8785	44.0	(2,-1,-1,0)
36.03	2.4928	10.4	(2,-2,0,0)
36.03	2.4928	5.2	(2,0,-2,0)
39.08	2.3049	16.5	(0,0,0,2)
41.17	2.1927	42.4	(2,-2,0,1)
41.17	2.1927	21.2	(2,0,-2,1)
43.24	2.0921	8.8	(1,-1,0,2)
43.24	2.0921	4.4	(1,0,-1,2)
48.30	1.8844	1.5	(2,-3,1,0)
48.30	1.8844	1.5	(1,-3,2,0)
48.30	1.8844	2.9	(3,-2,-1,0)
48.30	1.8844	2.9	(3,-1,-2,0)
50.74	1.7992	10.5	(1,-2,1,2)
50.74	1.7992	10.5	(2,-1,-1,2)
50.74	1.7992	10.5	(1,1,-2,2)
52.46	1.7443	14.5	(2,-3,1,1)
52.46	1.7443	7.2	(3,-2,-1,1)
52.46	1.7443	7.2	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

-0.11668

eV/atom

Energy/atom

-7.24568

eV/atom

Energy above Hull

0.0057

eV/atom

Uncorrected Energy

-7.2457

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

0.8007

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

26.620

GPa

G_VRH

7.681

GPa

Young's Modulus E

21.021

GPa

Poisson Ratio ν

0.368

Pugh Ratio K/G

3.466

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.695

Lame λ

21.499

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

0.718

Family

Binary Alloy

Matrix Element

Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6950

Homogeneous Poisson ν

0.3680

Debye Temperature

203.0

Sound Velocity

1,738.0

m/s

Homogeneity

0.3680

Related Tasks

Related computation task IDs (2)

aaacdpor aaaemnnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977126

Reference Citation

The crystal structure and related material properties of Li3Ag were obtained from the Materials Project database (MP-ID: mp-977126, 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_Li3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75689163
_cell_length_b   5.75690215
_cell_length_c   4.60972795
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00006351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ag
_chemical_formula_sum   'Li6 Ag2'
_cell_volume   132.30691743
_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  0.17312376  0.34624552  0.24999900  1.0
  Li  Li1  1  0.65375548  0.82687724  0.24999900  1.0
  Li  Li2  1  0.17312276  0.82687724  0.24999900  1.0
  Li  Li3  1  0.82687724  0.65375548  0.74999900  1.0
  Li  Li4  1  0.34624652  0.17312276  0.74999900  1.0
  Li  Li5  1  0.82687724  0.17312276  0.74999900  1.0
  Ag  Ag6  1  0.33333300  0.66666700  0.74999900  1.0
  Ag  Ag7  1  0.66666700  0.33333300  0.24999900  1.0

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