VAg(PSe3)2

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-6543 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

VAg(PSe3)2

MP-ID

mp-6543

Elements

Sites

Density

4.3640

g/cm³

Volume

264.27

Å³

Cell a

6.4399

Cell b

6.4399

Cell c

7.6749

α Angle

82.47

β Angle

82.47

γ Angle

120.58

Space Group

Point Group

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
11.96	7.4019	90.8	(0,0,1)
19.90	4.4625	3.3	(1,-1,1)
22.53	3.9457	5.6	(1,0,-1)
24.05	3.7009	27.8	(0,0,2)
25.85	3.4466	8.7	(1,0,2)
27.98	3.1894	12.9	(2,-1,0)
28.31	3.1529	10.2	(1,1,1)
28.93	3.0867	19.1	(2,-1,1)
28.93	3.0865	8.4	(1,-1,2)
29.01	3.0780	8.5	(1,1,0)
32.00	2.7967	4.5	(2,-2,0)
32.04	2.7933	100.0	(2,-1,-1)
32.35	2.7672	5.3	(1,0,-2)
32.55	2.7509	47.3	(1,1,2)
32.60	2.7466	7.5	(2,0,1)
33.22	2.6967	4.5	(2,0,0)
34.28	2.6162	1.1	(2,-2,1)
34.52	2.5984	1.8	(2,-1,2)
36.37	2.4705	4.8	(1,0,3)
38.07	2.3638	1.7	(2,0,-1)
39.75	2.2674	9.7	(2,-1,-2)
39.94	2.2574	5.1	(1,-1,3)
40.36	2.2349	2.9	(1,1,3)
42.90	2.1083	15.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.54163

eV/atom

Energy/atom

-4.91496

eV/atom

Energy above Hull

0.0090

eV/atom

Uncorrected Energy

-4.6318

eV/atom

Volume/atom

26.43

Å³

c/a Ratio

1.1918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007580

μB/Å³

Elastic Properties

K_VRH

10.516

GPa

G_VRH

2.107

GPa

Young's Modulus E

5.925

GPa

Poisson Ratio ν

0.406

Pugh Ratio K/G

4.991

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

142.383

Lame λ

9.111

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

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

2.0368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3129

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxjd aaaefuee aaaeuagu aaaezubr aaafieuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6543

Reference Citation

The crystal structure and related material properties of VAg(PSe3)2 were obtained from the Materials Project database (MP-ID: mp-6543, 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_VAg(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43986672
_cell_length_b   6.43986672
_cell_length_c   7.67488415
_cell_angle_alpha   82.47220810
_cell_angle_beta   82.47220810
_cell_angle_gamma   120.58268498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAg(PSe3)2
_chemical_formula_sum   'V1 Ag1 P2 Se6'
_cell_volume   264.26885818
_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  0.67870200  0.32129800  0.00000000  1.0
  Ag  Ag1  1  0.32861300  0.67138700  0.00000000  1.0
  P  P2  1  0.95958800  0.95241600  0.14973200  1.0
  P  P3  1  0.04758400  0.04041200  0.85026800  1.0
  Se  Se4  1  0.03202100  0.37745400  0.76406100  1.0
  Se  Se5  1  0.62254600  0.96797900  0.23593900  1.0
  Se  Se6  1  0.88316100  0.56830500  0.23230800  1.0
  Se  Se7  1  0.43169500  0.11683900  0.76769200  1.0
  Se  Se8  1  0.75889500  0.70940400  0.77295800  1.0
  Se  Se9  1  0.29059600  0.24110500  0.22704200  1.0

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