V3Ag2TeS6

高熵材料 HEA

MP-ID: mp-1102112 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

V3Ag2TeS6

MP-ID

mp-1102112

Elements

Sites

Density

5.3606

g/cm³

Volume

213.29

Å³

Cell a

5.5370

Cell b

5.5371

Cell c

8.0331

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
11.01	8.0331	29.2	(0,0,0,1)
22.13	4.0166	100.0	(0,0,0,2)
32.34	2.7685	67.0	(1,-2,1,0)
32.34	2.7685	67.0	(1,1,-2,0)
32.34	2.7685	67.0	(2,-1,-1,0)
33.46	2.6777	38.5	(0,0,0,3)
34.26	2.6174	62.6	(1,-2,1,1)
34.26	2.6174	31.3	(1,1,-2,1)
34.26	2.6174	31.3	(1,1,-2,-1)
34.26	2.6174	62.6	(2,-1,-1,1)
39.53	2.2795	12.7	(1,-2,1,2)
39.53	2.2795	12.7	(1,1,-2,2)
39.53	2.2795	12.7	(2,-1,-1,2)
45.15	2.0083	22.5	(0,0,0,4)
47.22	1.9247	71.7	(1,-2,1,3)
47.22	1.9247	35.9	(1,1,-2,3)
47.22	1.9247	35.9	(1,1,-2,-3)
47.22	1.9247	35.9	(2,-1,-1,3)
47.22	1.9247	35.9	(2,-1,-1,-3)
56.62	1.6256	3.9	(1,-2,1,-4)
56.62	1.6256	3.9	(1,-2,1,4)
56.62	1.6256	3.9	(1,1,-2,4)
56.62	1.6256	3.9	(1,1,-2,-4)
56.62	1.6256	3.9	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.96401

eV/atom

Energy/atom

-6.03945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0305

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.4508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.4232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

6.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnceg aaadsorl aaaeubrw aaafyigs aaagjrxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102112

Reference Citation

The crystal structure and related material properties of V3Ag2TeS6 were obtained from the Materials Project database (MP-ID: mp-1102112, 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_V3Ag2TeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53697634
_cell_length_b   5.53704612
_cell_length_c   8.03313990
_cell_angle_alpha   89.99999268
_cell_angle_beta   89.99999875
_cell_angle_gamma   119.99968122
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Ag2TeS6
_chemical_formula_sum   'V3 Ag2 Te1 S6'
_cell_volume   213.28885652
_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
  V  V0  1  0.65925922  0.65925821  0.50000041  1.0
  V  V1  1  0.34074084  0.99999962  0.50000000  1.0
  V  V2  1  0.00000136  0.34074335  0.49999996  1.0
  Ag  Ag3  1  0.66666536  0.33333395  0.99999955  1.0
  Ag  Ag4  1  0.33333052  0.66666617  0.99999953  1.0
  Te  Te5  1  0.00002195  0.00000330  0.99999935  1.0
  S  S6  1  0.33333179  0.66666245  0.68264792  1.0
  S  S7  1  0.33333145  0.66666236  0.31735246  1.0
  S  S8  1  0.66667048  0.33333670  0.68264800  1.0
  S  S9  1  0.66667058  0.33333667  0.31735239  1.0
  S  S10  1  0.99998820  0.99999858  0.67238855  1.0
  S  S11  1  0.99998825  0.99999864  0.32761188  1.0

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