ZnNi3P3O13

高熵材料 HEA

MP-ID: mp-1048030 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ZnNi3P3O13

MP-ID

mp-1048030

Elements

Sites

Density

3.8132

g/cm³

Volume

472.40

Å³

Cell a

6.2282

Cell b

7.3998

Cell c

10.4062

α Angle

80.07

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
8.63	10.2502	90.0	(0,0,1)
12.14	7.2889	11.7	(0,1,0)
16.66	5.3227	12.6	(1,0,1)
17.30	5.1251	9.8	(0,0,2)
19.38	4.5807	76.5	(0,1,2)
19.75	4.4946	14.2	(1,1,1)
21.54	4.1261	2.3	(1,1,-1)
22.47	3.9575	14.5	(1,0,2)
22.87	3.8887	66.0	(0,1,-2)
24.42	3.6444	33.0	(0,2,0)
24.47	3.6376	45.8	(0,2,1)
26.08	3.4167	39.6	(0,0,3)
26.84	3.3217	2.5	(0,1,3)
27.35	3.2609	37.6	(0,2,-1)
27.48	3.2463	10.0	(0,2,2)
28.37	3.1455	25.1	(1,2,0)
28.41	3.1411	2.2	(1,2,1)
28.67	3.1141	93.4	(2,0,0)
29.83	2.9956	13.7	(1,0,3)
29.99	2.9796	13.1	(2,0,1)
30.50	2.9309	18.1	(1,1,3)
30.76	2.9070	100.0	(0,1,-3)
30.95	2.8889	3.1	(1,2,-1)
31.07	2.8787	8.6	(1,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.89429

eV/atom

Energy/atom

-6.85280

eV/atom

Energy above Hull

0.1476

eV/atom

Uncorrected Energy

-6.0251

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.6708

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9907

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

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

0.7884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6994

smaller = more stable mixing

VEC

5.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.972

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqlh aaaczcqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048030

Reference Citation

The crystal structure and related material properties of ZnNi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1048030, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZnNi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22817700
_cell_length_b   7.39979700
_cell_length_c   10.40621578
_cell_angle_alpha   80.06693472
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi3P3O13
_chemical_formula_sum   'Zn2 Ni6 P6 O26'
_cell_volume   472.40468189
_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  0.37146600  0.14807500  1.0
  Zn  Zn1  1  0.25000000  0.62853400  0.85192500  1.0
  Ni  Ni2  1  0.25000000  0.63917200  0.20451800  1.0
  Ni  Ni3  1  0.75000000  0.36082800  0.79548200  1.0
  Ni  Ni4  1  0.25000000  0.23613000  0.44282100  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.75000000  0.76387000  0.55717900  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.79324300  0.48419800  1.0
  P  P9  1  0.75000000  0.20675700  0.51580200  1.0
  P  P10  1  0.25000000  0.26389800  0.76527500  1.0
  P  P11  1  0.75000000  0.73610200  0.23472500  1.0
  P  P12  1  0.75000000  0.68493500  0.87553300  1.0
  P  P13  1  0.25000000  0.31506500  0.12446700  1.0
  O  O14  1  0.75000000  0.62970200  0.73795000  1.0
  O  O15  1  0.55936200  0.23981400  0.41904500  1.0
  O  O16  1  0.25000000  0.19968200  0.63487000  1.0
  O  O17  1  0.53738800  0.78697200  0.89257600  1.0
  O  O18  1  0.75000000  0.35169500  0.60522700  1.0
  O  O19  1  0.75000000  0.12619200  0.90406900  1.0
  O  O20  1  0.25000000  0.64830500  0.39477300  1.0
  O  O21  1  0.03738800  0.21302800  0.10742400  1.0
  O  O22  1  0.25000000  0.98486200  0.39928200  1.0
  O  O23  1  0.75000000  0.01513800  0.60071800  1.0
  O  O24  1  0.06304200  0.39495600  0.78972000  1.0
  O  O25  1  0.25000000  0.87380800  0.09593100  1.0
  O  O26  1  0.56304200  0.60504400  0.21028000  1.0
  O  O27  1  0.75000000  0.48965700  0.96175100  1.0
  O  O28  1  0.75000000  0.80031800  0.36513000  1.0
  O  O29  1  0.46261200  0.21302800  0.10742400  1.0
  O  O30  1  0.94063800  0.23981400  0.41904500  1.0
  O  O31  1  0.44063800  0.76018600  0.58095500  1.0
  O  O32  1  0.43695800  0.39495600  0.78972000  1.0
  O  O33  1  0.25000000  0.37029800  0.26205000  1.0
  O  O34  1  0.75000000  0.90833900  0.12396200  1.0
  O  O35  1  0.25000000  0.09166100  0.87603800  1.0
  O  O36  1  0.93695800  0.60504400  0.21028000  1.0
  O  O37  1  0.96261200  0.78697200  0.89257600  1.0
  O  O38  1  0.05936200  0.76018600  0.58095500  1.0
  O  O39  1  0.25000000  0.51034300  0.03824900  1.0

Get direct link