ZnCu3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041176 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ZnCu3P3O13

MP-ID

mp-1041176

Elements

Sites

Density

4.0181

g/cm³

Volume

460.34

Å³

Cell a

6.1252

Cell b

7.5906

Cell c

10.0767

α Angle

79.29

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
8.93	9.9010	68.4	(0,0,1)
11.87	7.4583	8.7	(0,1,0)
17.02	5.2090	9.0	(1,0,1)
17.92	4.9505	2.5	(0,0,2)
19.59	4.5309	100.0	(0,1,2)
19.81	4.4812	10.2	(1,1,1)
21.75	4.0870	2.3	(1,1,-1)
23.10	3.8502	9.3	(1,0,2)
23.34	3.8111	54.1	(0,1,-2)
23.86	3.7292	44.0	(0,2,0)
23.88	3.7257	50.8	(0,2,1)
24.44	3.6426	2.1	(1,1,2)
27.02	3.3004	25.4	(0,0,3)
27.07	3.2937	34.6	(0,2,-1)
27.13	3.2867	13.2	(0,2,2)
27.44	3.2499	1.3	(0,1,3)
27.57	3.2359	4.3	(1,1,-2)
28.01	3.1853	24.5	(1,2,0)
29.16	3.0626	87.7	(2,0,0)
30.55	2.9258	17.7	(2,0,1)
30.77	2.9054	28.1	(1,0,3)
30.82	2.9009	1.0	(1,2,-1)
30.88	2.8961	13.4	(1,2,2)
31.15	2.8708	17.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.80461

eV/atom

Energy/atom

-6.51097

eV/atom

Energy above Hull

0.1047

eV/atom

Uncorrected Energy

-6.0644

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.6451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1652

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006880

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

1.0936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7016

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgfr aaadztbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041176

Reference Citation

The crystal structure and related material properties of ZnCu3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041176, 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_ZnCu3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12522900
_cell_length_b   7.59059500
_cell_length_c   10.07667161
_cell_angle_alpha   79.28685554
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu3P3O13
_chemical_formula_sum   'Zn2 Cu6 P6 O26'
_cell_volume   460.34012737
_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  0.35987200  0.17554600  1.0
  Zn  Zn1  1  0.25000000  0.64012800  0.82445400  1.0
  Cu  Cu2  1  0.25000000  0.64992000  0.20249300  1.0
  Cu  Cu3  1  0.75000000  0.35008000  0.79750700  1.0
  Cu  Cu4  1  0.25000000  0.23572800  0.43188300  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.75000000  0.76427200  0.56811700  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.79047400  0.48865600  1.0
  P  P9  1  0.75000000  0.20952600  0.51134400  1.0
  P  P10  1  0.25000000  0.26269600  0.75956400  1.0
  P  P11  1  0.75000000  0.73730400  0.24043600  1.0
  P  P12  1  0.75000000  0.67909200  0.88562300  1.0
  P  P13  1  0.25000000  0.32090800  0.11437700  1.0
  O  O14  1  0.75000000  0.62048500  0.74416100  1.0
  O  O15  1  0.56114300  0.24968400  0.40459100  1.0
  O  O16  1  0.25000000  0.20227500  0.62558900  1.0
  O  O17  1  0.53472400  0.78412600  0.89374600  1.0
  O  O18  1  0.75000000  0.35312800  0.60122800  1.0
  O  O19  1  0.75000000  0.11812500  0.90625000  1.0
  O  O20  1  0.25000000  0.64687200  0.39877200  1.0
  O  O21  1  0.03472400  0.21587400  0.10625400  1.0
  O  O22  1  0.25000000  0.97575500  0.40063200  1.0
  O  O23  1  0.75000000  0.02424500  0.59936800  1.0
  O  O24  1  0.06179500  0.38826200  0.78878700  1.0
  O  O25  1  0.25000000  0.88187500  0.09375000  1.0
  O  O26  1  0.56179500  0.61173800  0.21121300  1.0
  O  O27  1  0.75000000  0.49186600  0.97709200  1.0
  O  O28  1  0.75000000  0.79772500  0.37441100  1.0
  O  O29  1  0.46527600  0.21587400  0.10625400  1.0
  O  O30  1  0.93885700  0.24968400  0.40459100  1.0
  O  O31  1  0.43885700  0.75031600  0.59540900  1.0
  O  O32  1  0.43820500  0.38826200  0.78878700  1.0
  O  O33  1  0.25000000  0.37951500  0.25583900  1.0
  O  O34  1  0.75000000  0.91049300  0.12783300  1.0
  O  O35  1  0.25000000  0.08950700  0.87216700  1.0
  O  O36  1  0.93820500  0.61173800  0.21121300  1.0
  O  O37  1  0.96527600  0.78412600  0.89374600  1.0
  O  O38  1  0.06114300  0.75031600  0.59540900  1.0
  O  O39  1  0.25000000  0.50813400  0.02290800  1.0

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