KVP2S7

High-Entropy Materials HEA

MP-ID: mp-10518 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

KVP2S7

MP-ID

mp-10518

Elements

Sites

Density

2.2478

g/cm³

Volume

278.09

Å³

Cell a

6.5363

Cell b

6.5363

Cell c

6.6236

α Angle

84.67

β Angle

84.67

γ Angle

97.00

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
13.50	6.5581	100.0	(0,0,1)
13.73	6.4513	19.1	(1,0,0)
18.12	4.8954	21.3	(1,-1,0)
18.24	4.8627	32.3	(1,0,1)
20.30	4.3741	16.3	(1,0,-1)
22.67	3.9230	44.5	(1,-1,1)
23.13	3.8446	2.7	(1,1,1)
26.38	3.3785	7.8	(1,1,-1)
27.65	3.2257	47.8	(2,0,0)
29.22	3.0563	5.0	(1,0,2)
29.28	3.0502	4.6	(2,-1,0)
29.54	3.0236	1.3	(2,0,1)
31.73	2.8200	29.4	(2,-1,1)
31.89	2.8060	15.3	(1,0,-2)
31.95	2.8013	47.7	(1,1,2)
32.19	2.7806	59.7	(2,0,-1)
32.63	2.7442	16.4	(2,1,0)
32.88	2.7244	6.3	(1,-1,2)
33.00	2.7144	14.6	(2,-1,-1)
33.66	2.6624	6.6	(2,1,1)
36.97	2.4314	5.4	(2,0,2)
37.18	2.4182	3.4	(2,1,-1)
39.29	2.2932	1.4	(2,-2,1)
39.33	2.2911	2.8	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.89870

eV/atom

Energy/atom

-5.44489

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-5.1248

eV/atom

Volume/atom

25.28

Å³

c/a Ratio

1.0134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

0.3418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5391

smaller = more stable mixing

VEC

5.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyxf aaaefukf aaaetxxi aaaeznis aaafinda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10518

Reference Citation

The crystal structure and related material properties of KVP2S7 were obtained from the Materials Project database (MP-ID: mp-10518, 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_KVP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53624858
_cell_length_b   6.53624858
_cell_length_c   6.62362285
_cell_angle_alpha   84.66665163
_cell_angle_beta   84.66665163
_cell_angle_gamma   96.99982094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KVP2S7
_chemical_formula_sum   'K1 V1 P2 S7'
_cell_volume   278.09173729
_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
  K  K0  1  0.11230400  0.88769600  0.50000000  1.0
  V  V1  1  0.49776200  0.50223800  0.00000000  1.0
  P  P2  1  0.05202400  0.34875200  0.91902400  1.0
  P  P3  1  0.65124800  0.94797600  0.08097600  1.0
  S  S4  1  0.98179600  0.01820400  0.00000000  1.0
  S  S5  1  0.53724500  0.18111900  0.21728200  1.0
  S  S6  1  0.31216700  0.36819200  0.72215700  1.0
  S  S7  1  0.63180800  0.68783300  0.27784300  1.0
  S  S8  1  0.15205500  0.47368900  0.17025500  1.0
  S  S9  1  0.52631100  0.84794500  0.82974500  1.0
  S  S10  1  0.81888100  0.46275500  0.78271800  1.0

Get direct link