VAuS2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11193 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

VAuS2

MP-ID

mp-11193

Elements

Sites

Density

7.6626

g/cm³

Volume

135.24

Å³

Cell a

3.2241

Cell b

3.2241

Cell c

15.0232

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

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
11.78	7.5116	96.8	(0,0,0,2)
23.69	3.7558	62.7	(0,0,0,4)
32.06	2.7922	86.6	(1,0,-1,0)
32.06	2.7921	43.3	(1,-1,0,0)
32.62	2.7451	2.8	(1,0,-1,1)
32.62	2.7451	5.5	(1,-1,0,1)
34.26	2.6172	100.0	(1,0,-1,2)
34.26	2.6172	50.0	(1,-1,0,2)
35.86	2.5039	24.2	(0,0,0,6)
36.86	2.4387	3.9	(1,0,-1,3)
36.86	2.4387	1.9	(1,-1,0,3)
40.25	2.2408	26.6	(1,0,-1,4)
40.25	2.2408	13.3	(1,-1,0,4)
44.29	2.0454	2.2	(1,0,-1,5)
44.29	2.0454	1.1	(1,-1,0,5)
48.48	1.8779	15.0	(0,0,0,8)
48.86	1.8641	73.0	(1,0,-1,6)
48.86	1.8641	36.5	(1,-1,0,6)
53.88	1.7016	1.2	(1,0,-1,7)
57.14	1.6121	13.8	(1,1,-2,0)
57.14	1.6121	13.8	(2,-1,-1,0)
57.14	1.6121	13.8	(1,-2,1,0)
58.56	1.5762	4.7	(1,1,-2,2)
58.56	1.5762	4.7	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.95572

eV/atom

Energy/atom

-6.11386

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9995

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

4.6597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

104.417

GPa

G_VRH

51.636

GPa

Young's Modulus E

132.987

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.022

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.506

Lame λ

69.993

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4059

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoebd aaadvtpn aaaelyhl aaaeqdnm aaafbdpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11193

Reference Citation

The crystal structure and related material properties of VAuS2 were obtained from the Materials Project database (MP-ID: mp-11193, 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_VAuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22409121
_cell_length_b   3.22409076
_cell_length_c   15.02322989
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAuS2
_chemical_formula_sum   'V2 Au2 S4'
_cell_volume   135.24107052
_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  0.33333300  0.66666700  0.25000000  1.0
  V  V1  1  0.66666700  0.33333300  0.75000000  1.0
  Au  Au2  1  0.00000000  0.00000000  -0.00000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.00000000  0.00000000  0.34475742  1.0
  S  S5  1  0.00000000  0.00000000  0.84475742  1.0
  S  S6  1  0.00000000  0.00000000  0.15524258  1.0
  S  S7  1  0.00000000  0.00000000  0.65524258  1.0

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