VAg(PS3)2

High-Entropy Materials HEA

MP-ID: mp-6462 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

VAg(PS3)2

MP-ID

mp-6462

Elements

Sites

Density

2.9716

g/cm³

Volume

461.73

Å³

Cell a

10.8204

Cell b

5.8931

Cell c

7.4836

α Angle

75.37

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
8.17	10.8204	5.5	(1,0,0)
12.22	7.2411	100.0	(0,0,1)
14.72	6.0179	2.6	(1,0,1)
16.38	5.4102	1.0	(2,0,0)
20.49	4.3341	5.1	(2,0,1)
22.66	3.9247	1.0	(2,1,0)
23.64	3.7636	2.2	(1,1,-1)
25.95	3.4335	2.6	(1,0,2)
26.91	3.3128	4.6	(1,1,2)
27.67	3.2237	2.7	(2,1,-1)
29.30	3.0482	16.3	(3,1,0)
29.69	3.0090	9.1	(2,0,2)
30.54	2.9267	2.5	(2,1,2)
30.66	2.9156	12.0	(0,2,1)
31.79	2.8152	2.4	(1,2,1)
32.48	2.7570	1.9	(1,2,0)
33.40	2.6829	40.2	(3,1,-1)
33.54	2.6722	2.2	(1,1,-2)
34.79	2.5787	18.6	(0,2,2)
35.59	2.5223	1.3	(2,2,0)
35.86	2.5043	3.6	(3,1,2)
36.77	2.4440	1.0	(4,1,0)
37.54	2.3956	3.6	(1,1,3)
37.54	2.3956	3.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.67868

eV/atom

Energy/atom

-5.43690

eV/atom

Energy above Hull

0.0069

eV/atom

Uncorrected Energy

-5.1351

eV/atom

Volume/atom

23.09

Å³

c/a Ratio

0.6916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9964

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.2420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3260

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnqpa aaadsbnj aaadzqef aaaetlmt aaafxbvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6462

Reference Citation

The crystal structure and related material properties of VAg(PS3)2 were obtained from the Materials Project database (MP-ID: mp-6462, 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_VAg(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82041900
_cell_length_b   5.89305600
_cell_length_c   7.48364255
_cell_angle_alpha   75.37397698
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAg(PS3)2
_chemical_formula_sum   'V2 Ag2 P4 S12'
_cell_volume   461.73320856
_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
  V  V0  1  0.93175300  0.75000000  0.00000000  1.0
  V  V1  1  0.06824700  0.25000000  0.00000000  1.0
  Ag  Ag2  1  0.43652300  0.25000000  0.00000000  1.0
  Ag  Ag3  1  0.56347700  0.75000000  0.00000000  1.0
  P  P4  1  0.24797000  0.70888300  0.15377000  1.0
  P  P5  1  0.75203000  0.20888300  0.15377000  1.0
  P  P6  1  0.75203000  0.29111700  0.84623000  1.0
  P  P7  1  0.24797000  0.79111700  0.84623000  1.0
  S  S8  1  0.91999100  0.01367200  0.20875800  1.0
  S  S9  1  0.60446000  0.47400400  0.74140000  1.0
  S  S10  1  0.22769600  0.02432700  0.21304000  1.0
  S  S11  1  0.22769600  0.47567300  0.78696000  1.0
  S  S12  1  0.39554000  0.97400400  0.74140000  1.0
  S  S13  1  0.77230400  0.52432700  0.21304000  1.0
  S  S14  1  0.77230400  0.97567300  0.78696000  1.0
  S  S15  1  0.91999100  0.48632800  0.79124200  1.0
  S  S16  1  0.08000900  0.98632800  0.79124200  1.0
  S  S17  1  0.08000900  0.51367200  0.20875800  1.0
  S  S18  1  0.39554000  0.52599600  0.25860000  1.0
  S  S19  1  0.60446000  0.02599600  0.25860000  1.0

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