Hf2TaW3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201830 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2TaW3

MP-ID

mp-3201830

Elements

Sites

Density

16.2567

g/cm³

Volume

111.28

Å³

Cell a

5.4330

Cell b

5.3657

Cell c

5.3657

α Angle

60.00

β Angle

60.41

γ Angle

60.41

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
19.89	4.4632	3.6	(1,0,0)
20.23	4.3899	2.9	(0,1,0)
20.23	4.3899	5.8	(0,0,1)
32.98	2.7161	27.3	(1,0,-1)
33.40	2.6828	25.6	(1,2,1)
38.81	2.3202	52.9	(1,-1,-1)
39.18	2.2994	100.0	(0,2,1)
39.36	2.2892	51.0	(1,2,2)
40.42	2.2316	21.2	(2,0,0)
41.12	2.1950	62.9	(0,2,0)
47.64	1.9087	7.2	(2,0,2)
47.64	1.9087	3.6	(2,2,0)
52.55	1.7414	1.4	(1,3,1)
58.63	1.5747	3.5	(2,-1,-1)
58.63	1.5747	1.7	(3,1,0)
59.43	1.5553	10.3	(0,3,1)
59.70	1.5489	4.9	(2,3,3)
62.42	1.4877	4.6	(3,0,0)
62.94	1.4767	12.6	(1,-2,-2)
63.33	1.4686	8.5	(0,3,2)
63.33	1.4686	17.0	(0,2,3)
63.58	1.4633	24.5	(0,3,0)
69.18	1.3580	30.1	(2,0,-2)
70.16	1.3414	28.9	(2,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.13604

eV/atom

Energy/atom

-48.96905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.9691

eV/atom

Volume/atom

18.55

Å³

c/a Ratio

0.9876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

5.8222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5011

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201830

Reference Citation

The crystal structure and related material properties of Hf2TaW3 were obtained from the Materials Project database (MP-ID: mp-3201830, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Hf2TaW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43295881
_cell_length_b   5.36564652
_cell_length_c   5.36564656
_cell_angle_alpha   59.99999975
_cell_angle_beta   60.40900570
_cell_angle_gamma   60.40900825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaW3
_chemical_formula_sum   'Hf2 Ta1 W3'
_cell_volume   111.28148669
_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
  Hf  Hf0  1  0.99770059  0.00076614  0.00076614  1.0
  Hf  Hf1  1  0.25229941  0.24923386  0.24923386  1.0
  Ta  Ta2  1  0.12500000  0.62500000  0.62500000  1.0
  W  W3  1  0.62500000  0.62500000  0.62500000  1.0
  W  W4  1  0.62500000  0.12500000  0.62500000  1.0
  W  W5  1  0.62500000  0.62500000  0.12500000  1.0

Get direct link