Zn3(PO6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867973 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Zn3(PO6)2

MP-ID

mp-867973

Elements

Sites

Density

3.4106

g/cm³

Volume

876.70

Å³

Cell a

4.9022

Cell b

10.4727

Cell c

17.0768

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
10.36	8.5384	25.6	(0,0,2)
16.93	5.2364	4.5	(0,2,0)
17.72	5.0063	4.5	(0,2,1)
19.89	4.4638	1.6	(0,2,2)
20.00	4.4398	17.5	(1,1,0)
20.67	4.2970	100.0	(1,1,1)
20.81	4.2692	7.7	(0,0,4)
22.57	3.9391	27.8	(1,1,2)
24.88	3.5787	15.7	(1,2,0)
25.44	3.5009	4.2	(1,1,3)
26.95	3.3088	86.8	(0,2,4)
27.02	3.3005	38.7	(1,2,2)
29.02	3.0773	16.7	(1,1,4)
31.43	2.8461	7.3	(0,0,6)
31.46	2.8436	6.1	(1,3,0)
31.91	2.8050	44.3	(1,3,1)
32.65	2.7426	13.1	(1,2,4)
33.09	2.7071	45.1	(1,1,5)
33.21	2.6979	8.4	(1,3,2)
34.25	2.6182	3.6	(0,4,0)
35.88	2.5031	5.9	(0,4,2)
35.91	2.5006	4.0	(0,2,6)
37.54	2.3961	8.2	(1,1,6)
37.82	2.3786	1.6	(0,4,3)

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Energy Properties

Formation Energy/atom

-1.34219

eV/atom

Energy/atom

-5.69429

eV/atom

Energy above Hull

0.4726

eV/atom

Uncorrected Energy

-5.2094

eV/atom

Volume/atom

12.89

Å³

c/a Ratio

3.4835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0154

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.118

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.4776

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7314

smaller = more stable mixing

VEC

5.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaaccjas aaaefgzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867973

Reference Citation

The crystal structure and related material properties of Zn3(PO6)2 were obtained from the Materials Project database (MP-ID: mp-867973, 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_Zn3(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90214600
_cell_length_b   10.47271600
_cell_length_c   17.07675000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3(PO6)2
_chemical_formula_sum   'Zn12 P8 O48'
_cell_volume   876.69956001
_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
  Zn  Zn0  1  0.49839100  0.52713000  0.25000000  1.0
  Zn  Zn1  1  0.00160900  0.02713000  0.25000000  1.0
  Zn  Zn2  1  0.50160900  0.47287000  0.75000000  1.0
  Zn  Zn3  1  0.99839100  0.97287000  0.75000000  1.0
  Zn  Zn4  1  0.99784600  0.74459700  0.15422800  1.0
  Zn  Zn5  1  0.50215400  0.24459700  0.34577200  1.0
  Zn  Zn6  1  0.00215400  0.25540300  0.65422800  1.0
  Zn  Zn7  1  0.49784600  0.75540300  0.84577200  1.0
  Zn  Zn8  1  0.00215400  0.25540300  0.84577200  1.0
  Zn  Zn9  1  0.49784600  0.75540300  0.65422800  1.0
  Zn  Zn10  1  0.99784600  0.74459700  0.34577200  1.0
  Zn  Zn11  1  0.50215400  0.24459700  0.15422800  1.0
  P  P12  1  0.25021900  0.59533800  0.00004500  1.0
  P  P13  1  0.24978100  0.09533800  0.49995500  1.0
  P  P14  1  0.74978100  0.40466200  0.50004500  1.0
  P  P15  1  0.75021900  0.90466200  0.99995500  1.0
  P  P16  1  0.74978100  0.40466200  0.99995500  1.0
  P  P17  1  0.75021900  0.90466200  0.50004500  1.0
  P  P18  1  0.25021900  0.59533800  0.49995500  1.0
  P  P19  1  0.24978100  0.09533800  0.00004500  1.0
  O  O20  1  0.50000000  0.50000000  0.00000000  1.0
  O  O21  1  0.00000000  0.00000000  0.50000000  1.0
  O  O22  1  0.50000000  0.50000000  0.50000000  1.0
  O  O23  1  0.00000000  0.00000000  0.00000000  1.0
  O  O24  1  0.00000000  0.50000000  0.00000000  1.0
  O  O25  1  0.50000000  0.00000000  0.50000000  1.0
  O  O26  1  0.00000000  0.50000000  0.50000000  1.0
  O  O27  1  0.50000000  0.00000000  0.00000000  1.0
  O  O28  1  0.25369600  0.66840000  0.07567500  1.0
  O  O29  1  0.24630400  0.16840000  0.42432500  1.0
  O  O30  1  0.74630400  0.33160000  0.57567500  1.0
  O  O31  1  0.75369600  0.83160000  0.92432500  1.0
  O  O32  1  0.74630400  0.33160000  0.92432500  1.0
  O  O33  1  0.75369600  0.83160000  0.57567500  1.0
  O  O34  1  0.25369600  0.66840000  0.42432500  1.0
  O  O35  1  0.24630400  0.16840000  0.07567500  1.0
  O  O36  1  0.74879700  0.83021000  0.07513100  1.0
  O  O37  1  0.75120300  0.33021000  0.42486900  1.0
  O  O38  1  0.25120300  0.16979000  0.57513100  1.0
  O  O39  1  0.24879700  0.66979000  0.92486900  1.0
  O  O40  1  0.25120300  0.16979000  0.92486900  1.0
  O  O41  1  0.24879700  0.66979000  0.57513100  1.0
  O  O42  1  0.74879700  0.83021000  0.42486900  1.0
  O  O43  1  0.75120300  0.33021000  0.07513100  1.0
  O  O44  1  0.20932500  0.66128400  0.25000000  1.0
  O  O45  1  0.29067500  0.16128400  0.25000000  1.0
  O  O46  1  0.79067500  0.33871600  0.75000000  1.0
  O  O47  1  0.70932500  0.83871600  0.75000000  1.0
  O  O48  1  0.81754000  0.83774400  0.25000000  1.0
  O  O49  1  0.68246000  0.33774400  0.25000000  1.0
  O  O50  1  0.18246000  0.16225600  0.75000000  1.0
  O  O51  1  0.31754000  0.66225600  0.75000000  1.0
  O  O52  1  0.77311000  0.59090200  0.17680900  1.0
  O  O53  1  0.72689000  0.09090200  0.32319100  1.0
  O  O54  1  0.22689000  0.40909800  0.67680900  1.0
  O  O55  1  0.27311000  0.90909800  0.82319100  1.0
  O  O56  1  0.22689000  0.40909800  0.82319100  1.0
  O  O57  1  0.27311000  0.90909800  0.67680900  1.0
  O  O58  1  0.77311000  0.59090200  0.32319100  1.0
  O  O59  1  0.72689000  0.09090200  0.17680900  1.0
  O  O60  1  0.21515800  0.90245700  0.18418600  1.0
  O  O61  1  0.28484200  0.40245700  0.31581400  1.0
  O  O62  1  0.78484200  0.09754300  0.68418600  1.0
  O  O63  1  0.71515800  0.59754300  0.81581400  1.0
  O  O64  1  0.78484200  0.09754300  0.81581400  1.0
  O  O65  1  0.71515800  0.59754300  0.68418600  1.0
  O  O66  1  0.21515800  0.90245700  0.31581400  1.0
  O  O67  1  0.28484200  0.40245700  0.18418600  1.0

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