Li3Ac

Traditional Materials TRA

MP-ID: mp-976407 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Ac

MP-ID

mp-976407

Elements

Sites

Density

3.6567

g/cm³

Volume

112.54

Å³

Cell a

5.9728

Cell b

5.9728

Cell c

5.9728

α Angle

132.82

β Angle

132.82

γ Angle

68.94

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 24)

2θ	d (Å)	I	hkl
18.01	4.9241	34.2	(1,1,-1)
20.65	4.3007	100.0	(1,0,-1)
26.36	3.3805	27.9	(1,-1,0)
32.12	2.7869	40.9	(2,0,-1)
33.10	2.7062	31.5	(2,1,-2)
36.50	2.4620	7.3	(2,2,-2)
37.63	2.3903	13.4	(1,-1,1)
42.02	2.1504	16.6	(2,0,-2)
43.31	2.0893	30.5	(2,-1,-1)
45.58	1.9902	13.2	(3,1,-2)
50.09	1.8211	10.1	(3,2,-3)
50.98	1.7915	19.2	(3,0,-2)
53.42	1.7150	10.0	(3,1,-3)
54.27	1.6902	4.8	(2,-2,0)
56.03	1.6414	1.8	(3,3,-3)
57.66	1.5987	6.7	(3,-1,-1)
58.69	1.5731	6.4	(2,-1,-2)
61.32	1.5118	5.6	(2,-2,1)
62.95	1.4765	6.2	(3,3,-4)
64.31	1.4486	9.7	(4,1,-3)
64.48	1.4452	11.5	(3,-1,-2)
65.06	1.4336	4.7	(3,0,-3)
67.18	1.3935	5.1	(4,0,-2)
69.47	1.3531	3.9	(4,2,-4)

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Energy Properties

Formation Energy/atom

0.18063

eV/atom

Energy/atom

-18.76877

eV/atom

Energy above Hull

0.1806

eV/atom

Uncorrected Energy

-2.2814

eV/atom

Volume/atom

28.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

16.677

GPa

G_VRH

8.239

GPa

Young's Modulus E

21.222

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.024

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.303

Lame λ

11.184

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

0.521

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdouf aaaefnzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976407

Reference Citation

The crystal structure and related material properties of Li3Ac were obtained from the Materials Project database (MP-ID: mp-976407, 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_Li3Ac
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97277931
_cell_length_b   5.97277931
_cell_length_c   5.97277931
_cell_angle_alpha   132.81788812
_cell_angle_beta   132.81788812
_cell_angle_gamma   68.94028876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ac
_chemical_formula_sum   'Li3 Ac1'
_cell_volume   112.53968766
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Ac  Ac3  1  0.00000000  0.00000000  0.00000000  1.0

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