LiTaW2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631330 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiTaW2

MP-ID

mp-631330

Elements

Sites

Density

14.4616

g/cm³

Volume

63.79

Å³

Cell a

4.4850

Cell b

4.4850

Cell c

4.4850

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
24.31	3.6620	24.8	(1,1,1)
28.14	3.1714	13.7	(1,1,0)
40.21	2.2425	100.0	(2,1,1)
47.55	1.9124	12.6	(2,2,1)
49.80	1.8310	3.9	(2,2,2)
58.18	1.5857	17.2	(2,2,0)
63.98	1.4551	5.2	(3,2,2)
65.85	1.4183	5.1	(3,2,1)
73.09	1.2947	35.1	(3,3,2)
78.33	1.2207	3.9	(3,3,3)
86.87	1.1213	11.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.56698

eV/atom

Energy/atom

-37.86155

eV/atom

Energy above Hull

0.6179

eV/atom

Uncorrected Energy

-9.3648

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

K_VRH

174.843

GPa

G_VRH

-47.706

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.650

Pugh Ratio K/G

-3.665

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.006

Lame λ

206.647

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.4996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5894

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.626

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0060

Homogeneous Poisson ν

0.6500

Homogeneity

0.6500

Related Tasks

Related computation task IDs (2)

aaabxnbr aaadxxtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631330

Reference Citation

The crystal structure and related material properties of LiTaW2 were obtained from the Materials Project database (MP-ID: mp-631330, 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_LiTaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48499871
_cell_length_b   4.48499871
_cell_length_c   4.48499871
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaW2
_chemical_formula_sum   'Li1 Ta1 W2'
_cell_volume   63.79284470
_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  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.50000000  1.0
  W  W2  1  0.25000000  0.25000000  0.25000000  1.0
  W  W3  1  0.75000000  0.75000000  0.75000000  1.0

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