NaLi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973316 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaLi3

MP-ID

mp-973316

Elements

Sites

Density

0.7271

g/cm³

Volume

200.12

Å³

Cell a

6.5452

Cell b

6.5452

Cell c

5.3940

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
15.63	5.6683	25.1	(1,0,-1,0)
22.76	3.9075	81.7	(1,0,-1,1)
27.25	3.2726	33.5	(2,-1,-1,0)
31.57	2.8341	23.7	(2,0,-2,0)
33.22	2.6970	27.6	(0,0,0,2)
35.79	2.5089	100.0	(2,0,-2,1)
36.91	2.4354	6.2	(1,0,-1,2)
42.18	2.1424	2.2	(3,-2,-1,0)
42.18	2.1424	4.4	(3,-1,-2,0)
43.48	2.0813	17.8	(2,-1,-1,2)
45.56	1.9911	20.6	(3,-1,-2,1)
46.48	1.9538	15.5	(2,0,-2,2)
48.16	1.8894	2.1	(3,-3,0,0)
48.16	1.8894	4.2	(3,0,-3,0)
53.46	1.7138	7.0	(1,0,-1,3)
54.72	1.6775	5.6	(3,-1,-2,2)
56.22	1.6363	11.2	(4,-2,-2,0)
56.22	1.6363	5.6	(2,2,-4,0)
59.76	1.5475	2.0	(3,-3,0,2)
59.76	1.5475	4.0	(3,0,-3,2)
61.03	1.5182	19.5	(2,0,-2,3)
61.43	1.5093	6.0	(4,-1,-3,1)
61.43	1.5093	3.0	(3,1,-4,1)
65.92	1.4171	1.6	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.04066

eV/atom

Energy/atom

-2.64042

eV/atom

Energy above Hull

0.0407

eV/atom

Uncorrected Energy

-2.6404

eV/atom

Volume/atom

25.01

Å³

c/a Ratio

0.8241

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

11.571

GPa

G_VRH

5.990

GPa

Young's Modulus E

15.325

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.932

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.702

Lame λ

7.578

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

0.614

Family

Binary Alloy

Matrix Element

Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7020

Homogeneous Poisson ν

0.2790

Debye Temperature

325.4

Sound Velocity

3,197.7

m/s

Homogeneity

0.2790

Related Tasks

Related computation task IDs (2)

aaacdjxt aaaemuoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973316

Reference Citation

The crystal structure and related material properties of NaLi3 were obtained from the Materials Project database (MP-ID: mp-973316, 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_NaLi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54517502
_cell_length_b   6.54517502
_cell_length_c   5.39396723
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi3
_chemical_formula_sum   'Na2 Li6'
_cell_volume   200.11582168
_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
  Na  Na0  1  0.66666700  0.33333300  0.25000000  1.0
  Na  Na1  1  0.33333300  0.66666700  0.75000000  1.0
  Li  Li2  1  0.84016130  0.15983870  0.75000000  1.0
  Li  Li3  1  0.31967639  0.15983870  0.75000000  1.0
  Li  Li4  1  0.84016130  0.68032361  0.75000000  1.0
  Li  Li5  1  0.15983870  0.84016130  0.25000000  1.0
  Li  Li6  1  0.68032361  0.84016130  0.25000000  1.0
  Li  Li7  1  0.15983870  0.31967639  0.25000000  1.0

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