Hf18GaW8Se

High-Entropy Materials HEA

MP-ID: mp-3294308 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18GaW8Se

MP-ID

mp-3294308

Elements

Sites

Density

14.1846

g/cm³

Volume

565.69

Å³

Cell a

8.6877

Cell b

8.6877

Cell c

8.6544

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
11.76	7.5238	23.4	(1,0,-1,0)
31.46	2.8437	10.0	(3,-1,-2,0)
31.51	2.8390	18.1	(2,0,-2,2)
33.16	2.7016	2.0	(3,-1,-2,1)
33.26	2.6936	19.0	(1,0,-1,3)
35.80	2.5079	14.6	(3,0,-3,0)
37.33	2.4088	64.1	(3,0,-3,1)
37.86	2.3765	100.0	(3,-1,-2,2)
39.36	2.2892	14.3	(2,0,-2,3)
39.36	2.2892	28.7	(2,-2,0,3)
41.58	2.1719	16.7	(4,-2,-2,0)
41.58	2.1719	8.4	(2,-4,2,0)
41.62	2.1698	2.9	(3,0,-3,2)
41.75	2.1636	19.0	(0,0,0,4)
43.52	2.0793	2.3	(1,0,-1,4)
44.67	2.0286	3.1	(4,-1,-3,1)
44.67	2.0286	3.1	(3,-4,1,1)
46.80	1.9411	5.1	(4,-2,-2,2)
46.80	1.9411	2.5	(2,-4,2,2)
48.07	1.8927	3.7	(3,0,-3,3)
48.54	1.8755	1.8	(2,0,-2,4)
54.25	1.6908	1.5	(4,-1,-3,3)
54.39	1.6868	1.3	(1,0,-1,5)
56.14	1.6382	2.9	(3,0,-3,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.22845

eV/atom

Energy/atom

-44.85067

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.8507

eV/atom

Volume/atom

20.20

Å³

c/a Ratio

0.9962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

5.3383

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.778%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5024

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294308

Reference Citation

The crystal structure and related material properties of Hf18GaW8Se were obtained from the Materials Project database (MP-ID: mp-3294308, 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_Hf18GaW8Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68774129
_cell_length_b   8.68774076
_cell_length_c   8.65436271
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18GaW8Se
_chemical_formula_sum   'Hf18 Ga1 W8 Se1'
_cell_volume   565.69125483
_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  0.19528088  0.80471912  0.45105264  1.0
  Hf  Hf1  1  0.19528088  0.39056177  0.45105264  1.0
  Hf  Hf2  1  0.60943823  0.80471912  0.45105264  1.0
  Hf  Hf3  1  0.80603105  0.19396895  0.54753268  1.0
  Hf  Hf4  1  0.80603105  0.61206411  0.54753268  1.0
  Hf  Hf5  1  0.38793589  0.19396895  0.54753268  1.0
  Hf  Hf6  1  0.80603105  0.19396895  0.95246732  1.0
  Hf  Hf7  1  0.80603105  0.61206411  0.95246732  1.0
  Hf  Hf8  1  0.38793589  0.19396895  0.95246732  1.0
  Hf  Hf9  1  0.19528088  0.80471912  0.04894736  1.0
  Hf  Hf10  1  0.19528088  0.39056177  0.04894736  1.0
  Hf  Hf11  1  0.60943823  0.80471912  0.04894736  1.0
  Hf  Hf12  1  0.54002539  0.45997461  0.25000000  1.0
  Hf  Hf13  1  0.54002539  0.08005078  0.25000000  1.0
  Hf  Hf14  1  0.91994922  0.45997461  0.25000000  1.0
  Hf  Hf15  1  0.45665963  0.54334037  0.75000000  1.0
  Hf  Hf16  1  0.45665963  0.91331826  0.75000000  1.0
  Hf  Hf17  1  0.08668174  0.54334037  0.75000000  1.0
  Ga  Ga18  1  0.33333300  0.66666700  0.25000000  1.0
  W  W19  1  0.88984699  0.11015301  0.25000000  1.0
  W  W20  1  0.88984699  0.77969297  0.25000000  1.0
  W  W21  1  0.22030703  0.11015301  0.25000000  1.0
  W  W22  1  0.11020070  0.88979930  0.75000000  1.0
  W  W23  1  0.11020070  0.22040139  0.75000000  1.0
  W  W24  1  0.77959861  0.88979930  0.75000000  1.0
  W  W25  1  0.00000000  0.00000000  0.49982968  1.0
  W  W26  1  0.00000000  0.00000000  0.00017032  1.0
  Se  Se27  1  0.66666700  0.33333300  0.75000000  1.0

Get direct link