H4WNCl6

High-Entropy Materials HEA

MP-ID: mp-780738 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

H4WNCl6

MP-ID

mp-780738

Elements

Sites

Density

3.1199

g/cm³

Volume

441.34

Å³

Cell a

6.6814

Cell b

6.6814

Cell c

11.9051

α Angle

81.43

β Angle

81.43

γ Angle

57.42

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
15.10	5.8661	68.5	(0,0,2)
15.34	5.7747	63.2	(1,1,0)
16.94	5.2327	100.0	(1,0,1)
18.08	4.9068	79.0	(1,0,-1)
19.66	4.5166	26.7	(1,1,2)
23.38	3.8049	16.6	(1,1,-2)
26.69	3.3402	22.6	(1,0,3)
26.97	3.3062	17.0	(2,1,1)
27.79	3.2098	2.5	(1,-1,0)
28.89	3.0910	1.9	(1,0,-3)
29.15	3.0640	21.4	(2,1,-1)
30.48	2.9331	7.2	(0,0,4)
30.97	2.8874	4.9	(2,2,0)
31.78	2.8158	9.7	(1,-1,2)
31.79	2.8152	11.1	(1,1,4)
31.90	2.8055	13.8	(2,0,0)
32.19	2.7810	19.9	(2,0,1)
32.85	2.7261	14.8	(2,1,3)
33.01	2.7133	16.5	(2,1,-2)
33.28	2.6921	16.3	(1,0,4)
34.27	2.6164	13.7	(2,0,2)
36.63	2.4534	8.6	(2,0,-2)
36.64	2.4523	4.6	(1,1,-4)
36.96	2.4321	7.8	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.03261

eV/atom

Energy/atom

-4.86330

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0879

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.7818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9954

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.7019

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4521

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnrvh aaadwpes aaaettxn aaafcnga aaagjaiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780738

Reference Citation

The crystal structure and related material properties of H4WNCl6 were obtained from the Materials Project database (MP-ID: mp-780738, 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_H4WNCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68135044
_cell_length_b   6.68135044
_cell_length_c   11.90512753
_cell_angle_alpha   81.43480299
_cell_angle_beta   81.43480299
_cell_angle_gamma   57.42390628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H4WNCl6
_chemical_formula_sum   'H8 W2 N2 Cl12'
_cell_volume   441.33651927
_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
  H  H0  1  0.97045983  0.97057740  0.31927863  1.0
  H  H1  1  0.11653126  0.75008859  0.23162564  1.0
  H  H2  1  0.97057740  0.97045983  0.81927863  1.0
  H  H3  1  0.75008859  0.11653126  0.73162564  1.0
  H  H4  1  0.24991141  0.88346874  0.26837436  1.0
  H  H5  1  0.02942260  0.02954017  0.18072137  1.0
  H  H6  1  0.88346874  0.24991141  0.76837436  1.0
  H  H7  1  0.02954017  0.02942260  0.68072137  1.0
  W  W8  1  0.00000000  0.50000000  0.00000000  1.0
  W  W9  1  0.50000000  -0.00000000  0.50000000  1.0
  N  N10  1  0.09155008  0.90844992  0.25000000  1.0
  N  N11  1  0.90844992  0.09155008  0.75000000  1.0
  Cl  Cl12  1  0.52572437  0.30974397  0.39873166  1.0
  Cl  Cl13  1  0.30974397  0.52572437  0.89873166  1.0
  Cl  Cl14  1  0.79624474  0.90556619  0.02918788  1.0
  Cl  Cl15  1  0.18743044  0.40152159  0.16955014  1.0
  Cl  Cl16  1  0.59847841  0.81256956  0.33044986  1.0
  Cl  Cl17  1  0.90556619  0.79624474  0.52918788  1.0
  Cl  Cl18  1  0.09443381  0.20375526  0.47081212  1.0
  Cl  Cl19  1  0.40152159  0.18743044  0.66955014  1.0
  Cl  Cl20  1  0.81256956  0.59847841  0.83044986  1.0
  Cl  Cl21  1  0.20375526  0.09443381  0.97081212  1.0
  Cl  Cl22  1  0.69025603  0.47427563  0.10126834  1.0
  Cl  Cl23  1  0.47427563  0.69025603  0.60126834  1.0

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