Hf9AsW4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973675 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf9AsW4

MP-ID

mp-973675

Elements

Sites

Density

14.0485

g/cm³

Volume

571.31

Å³

Cell a

8.7030

Cell b

8.7030

Cell c

8.7097

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
11.74	7.5370	22.0	(1,0,-1,0)
25.76	3.4586	1.6	(2,0,-2,1)
31.39	2.8497	18.8	(2,0,-2,2)
31.40	2.8487	6.5	(3,-1,-2,0)
31.40	2.8487	3.2	(2,1,-3,0)
33.06	2.7092	17.3	(1,0,-1,3)
33.09	2.7076	1.8	(3,-1,-2,1)
35.74	2.5123	14.0	(3,0,-3,0)
37.25	2.4139	60.3	(3,0,-3,1)
37.73	2.3840	100.0	(3,-1,-2,2)
39.17	2.2999	39.9	(2,0,-2,3)
41.47	2.1774	19.8	(0,0,0,4)
41.50	2.1762	2.5	(3,0,-3,2)
41.50	2.1758	24.6	(4,-2,-2,0)
43.25	2.0919	2.2	(1,0,-1,4)
44.58	2.0327	5.8	(4,-1,-3,1)
46.67	1.9464	6.8	(4,-2,-2,2)
47.88	1.8998	3.7	(3,0,-3,3)
48.27	1.8853	1.6	(2,0,-2,4)
49.49	1.8417	1.0	(4,0,-4,1)
54.03	1.6972	1.4	(1,0,-1,5)
54.06	1.6964	1.6	(4,-1,-3,3)
55.88	1.6454	3.1	(3,0,-3,4)
56.98	1.6162	2.0	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.25643

eV/atom

Energy/atom

-10.69338

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-10.6934

eV/atom

Volume/atom

20.40

Å³

c/a Ratio

1.0008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

4.2988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4925

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.613

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.643

Related Tasks

Related computation task IDs (5)

aaadbxqh aaadohyg aaadvthq aaaeqfcn aaafbdgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973675

Reference Citation

The crystal structure and related material properties of Hf9AsW4 were obtained from the Materials Project database (MP-ID: mp-973675, 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_Hf9AsW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70299632
_cell_length_b   8.70299632
_cell_length_c   8.70966800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9AsW4
_chemical_formula_sum   'Hf18 As2 W8'
_cell_volume   571.30736366
_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
  Hf  Hf0  1  0.19518200  0.39036300  0.04596100  1.0
  Hf  Hf1  1  0.80481800  0.60963700  0.54596100  1.0
  Hf  Hf2  1  0.60963700  0.80481800  0.04596100  1.0
  Hf  Hf3  1  0.19518200  0.80481800  0.04596100  1.0
  Hf  Hf4  1  0.80481800  0.19518200  0.54596100  1.0
  Hf  Hf5  1  0.39036300  0.19518200  0.54596100  1.0
  Hf  Hf6  1  0.80481800  0.60963700  0.95403900  1.0
  Hf  Hf7  1  0.80481800  0.19518200  0.95403900  1.0
  Hf  Hf8  1  0.39036300  0.19518200  0.95403900  1.0
  Hf  Hf9  1  0.60963700  0.80481800  0.45403900  1.0
  Hf  Hf10  1  0.19518200  0.80481800  0.45403900  1.0
  Hf  Hf11  1  0.19518200  0.39036300  0.45403900  1.0
  Hf  Hf12  1  0.54009300  0.08018500  0.25000000  1.0
  Hf  Hf13  1  0.45990700  0.91981500  0.75000000  1.0
  Hf  Hf14  1  0.91981500  0.45990700  0.25000000  1.0
  Hf  Hf15  1  0.54009300  0.45990700  0.25000000  1.0
  Hf  Hf16  1  0.45990700  0.54009300  0.75000000  1.0
  Hf  Hf17  1  0.08018500  0.54009300  0.75000000  1.0
  As  As18  1  0.33333300  0.66666700  0.25000000  1.0
  As  As19  1  0.66666700  0.33333300  0.75000000  1.0
  W  W20  1  0.00000000  0.00000000  0.00000000  1.0
  W  W21  1  0.00000000  0.00000000  0.50000000  1.0
  W  W22  1  0.88994300  0.77988600  0.25000000  1.0
  W  W23  1  0.11005700  0.22011400  0.75000000  1.0
  W  W24  1  0.22011400  0.11005700  0.25000000  1.0
  W  W25  1  0.88994300  0.11005700  0.25000000  1.0
  W  W26  1  0.11005700  0.88994300  0.75000000  1.0
  W  W27  1  0.77988600  0.88994300  0.75000000  1.0

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