KZrPSe6

High-Entropy Materials HEA

MP-ID: mp-639149 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

KZrPSe6

MP-ID

mp-639149

Elements

Sites

Density

3.9086

g/cm³

Volume

1,079.20

Å³

Cell a

3.8622

Cell b

15.2253

Cell c

18.3526

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
7.54	11.7179	94.2	(0,1,1)
9.64	9.1763	67.6	(0,0,2)
11.26	7.8592	12.6	(0,1,2)
11.62	7.6127	34.4	(0,2,0)
12.59	7.0317	45.6	(0,2,1)
15.12	5.8590	53.3	(0,2,2)
15.61	5.6765	14.1	(0,1,3)
18.14	4.8915	4.8	(0,3,1)
19.35	4.5882	12.9	(0,0,4)
19.99	4.4411	3.4	(0,3,2)
20.21	4.3930	2.1	(0,1,4)
22.63	3.9296	6.2	(0,2,4)
23.03	3.8622	14.6	(1,0,0)
23.88	3.7270	8.7	(0,4,1)
24.95	3.5683	10.4	(0,1,5)
25.01	3.5598	5.4	(1,0,2)
25.70	3.4663	7.7	(1,1,2)
25.87	3.4443	17.2	(1,2,0)
26.18	3.4035	7.7	(0,3,4)
26.33	3.3852	34.9	(1,2,1)
26.97	3.3063	3.3	(0,2,5)
27.60	3.2318	1.4	(0,4,3)
27.66	3.2246	22.2	(1,2,2)
27.94	3.1932	9.0	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.91336

eV/atom

Energy/atom

-4.92114

eV/atom

Energy above Hull

0.1541

eV/atom

Uncorrected Energy

-4.6065

eV/atom

Volume/atom

29.98

Å³

c/a Ratio

4.7518

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.6485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6141

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbaws aaadaanz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639149

Reference Citation

The crystal structure and related material properties of KZrPSe6 were obtained from the Materials Project database (MP-ID: mp-639149, 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_KZrPSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86223200
_cell_length_b   15.22530100
_cell_length_c   18.35260000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrPSe6
_chemical_formula_sum   'K4 Zr4 P4 Se24'
_cell_volume   1079.19977031
_cell_formula_units_Z   4
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  0.00000000  0.10700200  0.82460200  1.0
  K  K1  1  0.00000000  0.89299800  0.32460200  1.0
  K  K2  1  0.00000000  0.45458700  0.81632600  1.0
  K  K3  1  0.00000000  0.54541300  0.31632600  1.0
  Zr  Zr4  1  0.50000000  0.29074600  0.60227600  1.0
  Zr  Zr5  1  0.50000000  0.79720300  0.73382800  1.0
  Zr  Zr6  1  0.50000000  0.20279700  0.23382800  1.0
  Zr  Zr7  1  0.50000000  0.70925400  0.10227600  1.0
  P  P8  1  0.00000000  0.88244000  0.57266200  1.0
  P  P9  1  0.00000000  0.11756000  0.07266200  1.0
  P  P10  1  0.00000000  0.47576000  0.51652100  1.0
  P  P11  1  0.00000000  0.52424000  0.01652100  1.0
  Se  Se12  1  0.50000000  0.78929400  0.57426900  1.0
  Se  Se13  1  0.00000000  0.82847000  0.13492100  1.0
  Se  Se14  1  0.00000000  0.57909400  0.13341100  1.0
  Se  Se15  1  0.00000000  0.38728400  0.99776400  1.0
  Se  Se16  1  0.00000000  0.17153000  0.63492100  1.0
  Se  Se17  1  0.00000000  0.78584200  0.00996500  1.0
  Se  Se18  1  0.00000000  0.42090600  0.63341100  1.0
  Se  Se19  1  0.50000000  0.29596100  0.75422900  1.0
  Se  Se20  1  0.00000000  0.02055500  0.99036200  1.0
  Se  Se21  1  0.00000000  0.07815200  0.19539700  1.0
  Se  Se22  1  0.50000000  0.21070600  0.07426900  1.0
  Se  Se23  1  0.00000000  0.33420400  0.20093400  1.0
  Se  Se24  1  0.50000000  0.07848000  0.33963200  1.0
  Se  Se25  1  0.00000000  0.21415800  0.50996500  1.0
  Se  Se26  1  0.00000000  0.72394900  0.82277300  1.0
  Se  Se27  1  0.00000000  0.27605100  0.32277300  1.0
  Se  Se28  1  0.50000000  0.59705500  0.97061900  1.0
  Se  Se29  1  0.50000000  0.70403900  0.25422900  1.0
  Se  Se30  1  0.00000000  0.97944500  0.49036200  1.0
  Se  Se31  1  0.00000000  0.61271600  0.49776400  1.0
  Se  Se32  1  0.50000000  0.40294500  0.47061900  1.0
  Se  Se33  1  0.00000000  0.92184800  0.69539700  1.0
  Se  Se34  1  0.00000000  0.66579600  0.70093400  1.0
  Se  Se35  1  0.50000000  0.92152000  0.83963200  1.0

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