ZnAg3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041175 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ZnAg3P3O13

MP-ID

mp-1041175

Elements

Sites

Density

4.2152

g/cm³

Volume

543.58

Å³

Cell a

6.4457

Cell b

7.8872

Cell c

10.7735

α Angle

82.96

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
8.27	10.6923	39.7	(0,0,1)
11.30	7.8277	4.2	(0,1,0)
13.17	6.7208	18.3	(0,1,1)
16.06	5.5202	30.1	(1,0,1)
16.58	5.3461	9.5	(0,0,2)
18.92	4.6906	78.2	(0,1,2)
19.08	4.6520	23.0	(1,1,1)
20.26	4.3826	3.4	(1,1,-1)
21.24	4.1825	22.7	(0,1,-2)
21.60	4.1149	9.1	(1,0,2)
22.72	3.9139	20.2	(0,2,0)
23.22	3.8300	44.3	(0,2,1)
23.46	3.7927	13.6	(1,1,2)
24.98	3.5641	9.3	(0,0,3)
25.17	3.5381	44.2	(0,2,-1)
25.39	3.5086	3.3	(1,1,-2)
26.17	3.4049	5.7	(0,1,3)
26.53	3.3604	11.0	(0,2,2)
26.65	3.3454	10.7	(1,2,0)
27.08	3.2926	1.6	(1,2,1)
27.68	3.2229	51.4	(2,0,0)
28.62	3.1190	4.4	(1,0,3)
28.77	3.1034	100.0	(0,1,-3)
28.78	3.1016	12.1	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.62299

eV/atom

Energy/atom

-6.14092

eV/atom

Energy above Hull

0.0953

eV/atom

Uncorrected Energy

-5.6944

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.6714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9459

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001740

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

0.7892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6950

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgfp aaaefjic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041175

Reference Citation

The crystal structure and related material properties of ZnAg3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041175, 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_ZnAg3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44571100
_cell_length_b   7.88718800
_cell_length_c   10.77346965
_cell_angle_alpha   82.96066763
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAg3P3O13
_chemical_formula_sum   'Zn2 Ag6 P6 O26'
_cell_volume   543.57893004
_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  0.39550400  0.14412300  1.0
  Zn  Zn1  1  0.25000000  0.60449600  0.85587700  1.0
  Ag  Ag2  1  0.25000000  0.67145300  0.21967600  1.0
  Ag  Ag3  1  0.75000000  0.32854700  0.78032400  1.0
  Ag  Ag4  1  0.25000000  0.25517600  0.43395700  1.0
  Ag  Ag5  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag6  1  0.75000000  0.74482400  0.56604300  1.0
  Ag  Ag7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.77518300  0.50120700  1.0
  P  P9  1  0.75000000  0.22481700  0.49879300  1.0
  P  P10  1  0.25000000  0.26087000  0.75699300  1.0
  P  P11  1  0.75000000  0.73913000  0.24300700  1.0
  P  P12  1  0.75000000  0.66872200  0.88179500  1.0
  P  P13  1  0.25000000  0.33127800  0.11820500  1.0
  O  O14  1  0.75000000  0.61157100  0.74691600  1.0
  O  O15  1  0.56795000  0.24964900  0.40257200  1.0
  O  O16  1  0.25000000  0.19282900  0.63015100  1.0
  O  O17  1  0.54075100  0.76572100  0.89210100  1.0
  O  O18  1  0.75000000  0.37757100  0.57858900  1.0
  O  O19  1  0.75000000  0.11016500  0.90836100  1.0
  O  O20  1  0.25000000  0.62242900  0.42141100  1.0
  O  O21  1  0.04075100  0.23427900  0.10789900  1.0
  O  O22  1  0.25000000  0.94022600  0.41315400  1.0
  O  O23  1  0.75000000  0.05977400  0.58684600  1.0
  O  O24  1  0.07155500  0.38788200  0.78179700  1.0
  O  O25  1  0.25000000  0.88983500  0.09163900  1.0
  O  O26  1  0.57155500  0.61211800  0.21820300  1.0
  O  O27  1  0.75000000  0.49937100  0.96943900  1.0
  O  O28  1  0.75000000  0.80717100  0.36984900  1.0
  O  O29  1  0.45924900  0.23427900  0.10789900  1.0
  O  O30  1  0.93205000  0.24964900  0.40257200  1.0
  O  O31  1  0.43205000  0.75035100  0.59742800  1.0
  O  O32  1  0.42844500  0.38788200  0.78179700  1.0
  O  O33  1  0.25000000  0.38842900  0.25308400  1.0
  O  O34  1  0.75000000  0.89739000  0.14354200  1.0
  O  O35  1  0.25000000  0.10261000  0.85645800  1.0
  O  O36  1  0.92844500  0.61211800  0.21820300  1.0
  O  O37  1  0.95924900  0.76572100  0.89210100  1.0
  O  O38  1  0.06795000  0.75035100  0.59742800  1.0
  O  O39  1  0.25000000  0.50062900  0.03056100  1.0

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