ZnSn3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041233 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ZnSn3P3O13

MP-ID

mp-1041233

Elements

Sites

Density

3.9904

g/cm³

Volume

601.27

Å³

Cell a

6.6001

Cell b

8.2553

Cell c

11.0716

α Angle

85.35

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
8.01	11.0352	36.7	(0,0,1)
10.75	8.2282	2.4	(0,1,0)
12.89	6.8684	7.8	(0,1,1)
13.94	6.3543	7.9	(0,1,-1)
15.64	5.6643	36.8	(1,0,1)
16.06	5.5176	14.8	(0,0,2)
18.62	4.7647	100.0	(0,1,2)
18.65	4.7590	24.8	(1,1,1)
19.39	4.5776	3.3	(1,1,-1)
20.09	4.4200	37.1	(0,1,-2)
20.99	4.2332	7.2	(1,0,2)
21.60	4.1141	11.9	(0,2,0)
22.44	3.9614	32.9	(0,2,1)
23.02	3.8632	9.3	(1,1,2)
23.68	3.7566	69.6	(0,2,-1)
24.20	3.6784	13.3	(0,0,3)
24.23	3.6726	8.3	(1,1,-2)
25.51	3.4914	26.1	(1,2,0)
25.72	3.4643	7.3	(0,1,3)
25.95	3.4342	15.8	(0,2,2)
26.24	3.3966	3.7	(1,2,1)
27.02	3.3001	50.7	(2,0,0)
27.32	3.2648	2.8	(1,2,-1)
27.35	3.2611	95.4	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.20521

eV/atom

Energy/atom

-6.89813

eV/atom

Energy above Hull

0.1609

eV/atom

Uncorrected Energy

-6.4516

eV/atom

Volume/atom

15.03

Å³

c/a Ratio

1.6775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.4427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.057%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6886

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgik aaacziqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041233

Reference Citation

The crystal structure and related material properties of ZnSn3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041233, 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_ZnSn3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60013800
_cell_length_b   8.25530600
_cell_length_c   11.07160578
_cell_angle_alpha   85.35359403
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn3P3O13
_chemical_formula_sum   'Zn2 Sn6 P6 O26'
_cell_volume   601.26674967
_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
  Zn  Zn0  1  0.75000000  0.41134100  0.12850800  1.0
  Zn  Zn1  1  0.25000000  0.58865900  0.87149200  1.0
  Sn  Sn2  1  0.25000000  0.65545900  0.22262600  1.0
  Sn  Sn3  1  0.75000000  0.34454100  0.77737400  1.0
  Sn  Sn4  1  0.25000000  0.21431000  0.44479400  1.0
  Sn  Sn5  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn6  1  0.75000000  0.78569000  0.55520600  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78857900  0.50245700  1.0
  P  P9  1  0.75000000  0.21142100  0.49754300  1.0
  P  P10  1  0.25000000  0.27520100  0.76346100  1.0
  P  P11  1  0.75000000  0.72479900  0.23653900  1.0
  P  P12  1  0.75000000  0.65347000  0.87556600  1.0
  P  P13  1  0.25000000  0.34653000  0.12443400  1.0
  O  O14  1  0.75000000  0.59910800  0.74184300  1.0
  O  O15  1  0.56699900  0.24194300  0.41021700  1.0
  O  O16  1  0.25000000  0.21162300  0.63734200  1.0
  O  O17  1  0.54619000  0.74076800  0.89568300  1.0
  O  O18  1  0.75000000  0.34145500  0.59282200  1.0
  O  O19  1  0.75000000  0.13580900  0.87380000  1.0
  O  O20  1  0.25000000  0.65854500  0.40717800  1.0
  O  O21  1  0.04619000  0.25923200  0.10431700  1.0
  O  O22  1  0.25000000  0.95893200  0.43304400  1.0
  O  O23  1  0.75000000  0.04106800  0.56695600  1.0
  O  O24  1  0.07041600  0.39724700  0.78396700  1.0
  O  O25  1  0.25000000  0.86419100  0.12620000  1.0
  O  O26  1  0.57041600  0.60275300  0.21603300  1.0
  O  O27  1  0.75000000  0.48141600  0.95186000  1.0
  O  O28  1  0.75000000  0.78837700  0.36265800  1.0
  O  O29  1  0.45381000  0.25923200  0.10431700  1.0
  O  O30  1  0.93300100  0.24194300  0.41021700  1.0
  O  O31  1  0.43300100  0.75805700  0.58978300  1.0
  O  O32  1  0.42958400  0.39724700  0.78396700  1.0
  O  O33  1  0.25000000  0.40089200  0.25815700  1.0
  O  O34  1  0.75000000  0.86966300  0.14119400  1.0
  O  O35  1  0.25000000  0.13033700  0.85880600  1.0
  O  O36  1  0.92958400  0.60275300  0.21603300  1.0
  O  O37  1  0.95381000  0.74076800  0.89568300  1.0
  O  O38  1  0.06699900  0.75805700  0.58978300  1.0
  O  O39  1  0.25000000  0.51858400  0.04814000  1.0

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