AgWS4N

High-Entropy Materials HEA

MP-ID: mp-1025333 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

AgWS4N

MP-ID

mp-1025333

Elements

Sites

Density

3.7327

g/cm³

Volume

193.06

Å³

Cell a

6.4355

Cell b

6.4355

Cell c

6.4355

α Angle

102.14

β Angle

102.14

γ Angle

125.40

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Stability

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
15.50	5.7187	100.0	(1,-1,0)
18.61	4.7682	9.9	(1,0,-1)
21.98	4.0437	30.7	(1,-1,1)
28.95	3.0840	13.4	(2,-1,-1)
30.28	2.9517	2.6	(1,1,-1)
31.28	2.8593	16.6	(2,-2,0)
34.19	2.6229	23.2	(1,1,-2)
35.09	2.5575	15.3	(2,-2,1)
37.73	2.3841	23.1	(2,0,-2)
43.14	2.0968	2.0	(3,-2,-1)
44.10	2.0537	12.3	(3,-1,-1)
44.83	2.0219	4.5	(2,-2,2)
47.01	1.9329	30.7	(2,0,-3)
47.71	1.9062	6.9	(3,-3,0)
48.93	1.8614	1.3	(3,-2,-2)
50.47	1.8084	12.5	(3,-3,1)
52.97	1.7285	2.5	(2,1,-3)
55.05	1.6681	8.0	(3,-1,-3)
57.56	1.6013	4.0	(1,1,-4)
58.03	1.5894	1.1	(3,0,-3)
58.16	1.5861	6.1	(3,-3,2)
59.23	1.5600	2.9	(4,-3,-1)
59.99	1.5420	7.2	(4,-2,-2)
62.98	1.4758	1.7	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.38835

eV/atom

Energy/atom

-15.89574

eV/atom

Energy above Hull

0.7924

eV/atom

Uncorrected Energy

-5.2224

eV/atom

Volume/atom

27.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6968

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.7845

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3067

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.435

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadofgr aaadvvqb aaadxwfq aaafbada

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025333

Reference Citation

The crystal structure and related material properties of AgWS4N were obtained from the Materials Project database (MP-ID: mp-1025333, 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_AgWS4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43548779
_cell_length_b   6.43548779
_cell_length_c   6.43548779
_cell_angle_alpha   102.14369461
_cell_angle_beta   102.14369461
_cell_angle_gamma   125.39933084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgWS4N
_chemical_formula_sum   'Ag1 W1 S4 N1'
_cell_volume   193.05770558
_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
  Ag  Ag0  1  0.50000000  0.50000000  0.00000000  1.0
  W  W1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.98354100  0.67118200  0.07702900  1.0
  S  S3  1  0.59415300  0.90651200  0.92297100  1.0
  S  S4  1  0.32881800  0.40584700  0.31235900  1.0
  S  S5  1  0.09348800  0.01645900  0.68764100  1.0
  N  N6  1  0.75000000  0.25000000  0.50000000  1.0

Get direct link