Li3W

Traditional Materials TRA

MP-ID: mp-1185288 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3W

MP-ID

mp-1185288

Elements

Sites

Density

5.8986

g/cm³

Volume

115.23

Å³

Cell a

5.5373

Cell b

5.5373

Cell c

4.3395

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
18.50	4.7954	43.5	(1,0,-1,0)
27.72	3.2176	100.0	(1,0,-1,1)
32.34	2.7687	44.9	(2,-1,-1,0)
37.51	2.3977	9.4	(2,0,-2,0)
41.62	2.1698	9.4	(0,0,0,2)
43.10	2.0987	12.8	(2,-2,0,1)
43.10	2.0987	25.6	(2,0,-2,1)
45.91	1.9768	8.6	(1,0,-1,2)
50.34	1.8125	6.6	(3,-1,-2,0)
53.67	1.7078	21.8	(2,-1,-1,2)
54.90	1.6725	30.6	(3,-1,-2,1)
57.26	1.6088	1.9	(2,-2,0,2)
57.26	1.6088	3.7	(2,0,-2,2)
57.67	1.5985	8.8	(3,0,-3,0)
67.31	1.3910	5.6	(3,-1,-2,2)
67.65	1.3849	8.2	(1,0,-1,3)
67.68	1.3843	4.5	(4,-2,-2,0)
67.68	1.3843	2.3	(2,2,-4,0)
70.85	1.3300	2.4	(4,-1,-3,0)
73.60	1.2870	8.6	(3,0,-3,2)
74.64	1.2716	12.5	(4,-1,-3,1)
76.99	1.2386	7.1	(2,0,-2,3)
82.69	1.1670	7.9	(4,-2,-2,2)
83.69	1.1556	1.9	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.98327

eV/atom

Energy/atom

-13.64871

eV/atom

Energy above Hull

0.9833

eV/atom

Uncorrected Energy

-3.6880

eV/atom

Volume/atom

14.40

Å³

c/a Ratio

0.7837

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7521

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015210

μB/Å³

Elastic Properties

Elastic data not available

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 (1)

aaadbmlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185288

Reference Citation

The crystal structure and related material properties of Li3W were obtained from the Materials Project database (MP-ID: mp-1185288, 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_Li3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53729017
_cell_length_b   5.53729017
_cell_length_c   4.33952000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3W
_chemical_formula_sum   'Li6 W2'
_cell_volume   115.23035012
_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  0.16503400  0.33006700  0.25000000  1.0
  Li  Li1  1  0.66993300  0.83496600  0.25000000  1.0
  Li  Li2  1  0.16503400  0.83496600  0.25000000  1.0
  Li  Li3  1  0.83496600  0.66993300  0.75000000  1.0
  Li  Li4  1  0.33006700  0.16503400  0.75000000  1.0
  Li  Li5  1  0.83496600  0.16503400  0.75000000  1.0
  W  W6  1  0.33333300  0.66666700  0.75000000  1.0
  W  W7  1  0.66666700  0.33333300  0.25000000  1.0

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