Li3Ag

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976408 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Ag

MP-ID

mp-976408

Elements

Sites

Density

3.2737

g/cm³

Volume

65.28

Å³

Cell a

4.7281

Cell b

4.7281

Cell c

4.7281

α Angle

127.02

β Angle

127.02

γ Angle

78.23

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 23)

2θ	d (Å)	I	hkl
24.26	3.6686	25.2	(1,1,-1)
24.34	3.6570	100.0	(1,0,0)
29.96	2.9828	29.6	(0,0,1)
38.92	2.3143	40.8	(1,1,0)
42.74	2.1158	21.8	(2,1,-1)
42.88	2.1091	15.3	(1,-1,1)
49.70	1.8343	4.9	(2,2,-2)
49.87	1.8285	13.6	(2,0,0)
49.92	1.8270	27.1	(1,0,1)
59.13	1.5625	7.9	(2,2,-1)
62.14	1.4937	13.5	(2,1,0)
62.25	1.4914	4.8	(0,0,2)
67.59	1.3860	5.2	(3,2,-2)
67.70	1.3841	7.4	(3,1,-1)
67.84	1.3816	5.1	(1,1,1)
67.87	1.3810	5.1	(2,-1,1)
70.61	1.3339	4.6	(1,-1,2)
75.90	1.2536	10.5	(2,0,1)
78.46	1.2190	3.4	(3,0,0)
83.45	1.1583	5.9	(3,2,-1)
83.55	1.1572	4.1	(2,2,0)
83.71	1.1553	5.8	(1,0,2)
85.90	1.1315	3.9	(3,3,-2)

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Energy Properties

Formation Energy/atom

-0.12103

eV/atom

Energy/atom

-7.25003

eV/atom

Energy above Hull

0.0013

eV/atom

Uncorrected Energy

-7.2500

eV/atom

Volume/atom

16.32

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

25.865

GPa

G_VRH

12.498

GPa

Young's Modulus E

32.293

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.070

Vickers Hardness Est.

0.742

GPa

Ductility

Brittle

Anisotropy

0.994

Lame λ

17.533

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

0.720

Family

Binary Alloy

Matrix Element

Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9940

Homogeneous Poisson ν

0.2920

Debye Temperature

255.8

Sound Velocity

2,180.2

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (2)

aaacdotd aaaehbep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976408

Reference Citation

The crystal structure and related material properties of Li3Ag were obtained from the Materials Project database (MP-ID: mp-976408, 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_Li3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72814152
_cell_length_b   4.72814152
_cell_length_c   4.72814152
_cell_angle_alpha   127.01521537
_cell_angle_beta   127.01521537
_cell_angle_gamma   78.22586318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ag
_chemical_formula_sum   'Li3 Ag1'
_cell_volume   65.27741201
_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  0.25000000  0.75000100  0.50000100  1.0
  Li  Li1  1  0.75000100  0.25000000  0.50000100  1.0
  Li  Li2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ag  Ag3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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