TiZnNi(PO4)3

高熵材料 HEA

MP-ID: mp-1044366 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

TiZnNi(PO4)3

MP-ID

mp-1044366

Elements

Sites

Density

3.4146

g/cm³

Volume

444.37

Å³

Cell a

8.5278

Cell b

8.5278

Cell c

8.5278

α Angle

60.59

β Angle

60.59

γ Angle

60.59

Space Group

R3c

Point Group

Crystal System

Trigonal

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
14.63	6.0565	8.2	(1,1,0)
20.65	4.3019	99.7	(1,0,-1)
20.83	4.2636	5.6	(2,1,1)
24.35	3.6552	100.0	(2,1,0)
25.40	3.5072	21.5	(2,0,0)
29.50	3.0283	7.3	(2,2,0)
32.07	2.7908	16.0	(2,0,-1)
32.95	2.7183	10.1	(2,1,-1)
33.19	2.6989	27.1	(3,2,1)
33.19	2.6989	54.1	(3,1,2)
36.17	2.4837	42.7	(2,-1,-1)
36.61	2.4543	3.2	(3,3,2)
38.61	2.3319	1.2	(3,2,0)
42.01	2.1510	1.6	(2,0,-2)
42.40	2.1318	11.3	(4,2,2)
44.08	2.0543	2.6	(3,1,-1)
44.32	2.0438	1.4	(4,2,1)
44.51	2.0355	4.6	(4,3,2)
44.71	2.0269	1.4	(3,0,-1)
44.90	2.0188	2.7	(3,3,0)
44.90	2.0188	5.4	(4,1,1)
47.61	1.9101	36.5	(4,3,1)
49.24	1.8507	4.2	(4,1,0)
49.73	1.8336	1.4	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.48700

eV/atom

Energy/atom

-7.51797

eV/atom

Energy above Hull

0.0631

eV/atom

Uncorrected Energy

-6.9188

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7352

J/mol·K

Ω Parameter

0.0841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7216

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.437

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkzk aaadzieg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044366

Reference Citation

The crystal structure and related material properties of TiZnNi(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1044366, 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_TiZnNi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52776815
_cell_length_b   8.52776815
_cell_length_c   8.52776812
_cell_angle_alpha   60.59084875
_cell_angle_beta   60.59084875
_cell_angle_gamma   60.59083949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnNi(PO4)3
_chemical_formula_sum   'Ti2 Zn2 Ni2 P6 O24'
_cell_volume   444.37388298
_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
  Ti  Ti0  1  0.85619500  0.85619500  0.85619500  1.0
  Ti  Ti1  1  0.35619500  0.35619500  0.35619500  1.0
  Zn  Zn2  1  0.00350700  0.00350700  0.00350700  1.0
  Zn  Zn3  1  0.50350700  0.50350700  0.50350700  1.0
  Ni  Ni4  1  0.64359600  0.64359600  0.64359600  1.0
  Ni  Ni5  1  0.14359600  0.14359600  0.14359600  1.0
  P  P6  1  0.95477500  0.54249300  0.25093900  1.0
  P  P7  1  0.54249300  0.25093900  0.95477500  1.0
  P  P8  1  0.25093900  0.95477500  0.54249300  1.0
  P  P9  1  0.75093900  0.04249300  0.45477500  1.0
  P  P10  1  0.45477500  0.75093900  0.04249300  1.0
  P  P11  1  0.04249300  0.45477500  0.75093900  1.0
  O  O12  1  0.88561100  0.48606700  0.69193300  1.0
  O  O13  1  0.69193300  0.88561100  0.48606700  1.0
  O  O14  1  0.94542300  0.73989800  0.08749300  1.0
  O  O15  1  0.48606700  0.69193300  0.88561100  1.0
  O  O16  1  0.98606700  0.38561100  0.19193300  1.0
  O  O17  1  0.75983500  0.55905300  0.41312100  1.0
  O  O18  1  0.73989800  0.08749300  0.94542300  1.0
  O  O19  1  0.55905300  0.41312100  0.75983500  1.0
  O  O20  1  0.81369800  0.99604600  0.62031900  1.0
  O  O21  1  0.41312100  0.75983500  0.55905300  1.0
  O  O22  1  0.91312100  0.05905300  0.25983500  1.0
  O  O23  1  0.62031900  0.81369800  0.99604600  1.0
  O  O24  1  0.38561100  0.19193300  0.98606700  1.0
  O  O25  1  0.08749300  0.94542300  0.73989800  1.0
  O  O26  1  0.58749300  0.23989800  0.44542300  1.0
  O  O27  1  0.19193300  0.98606700  0.38561100  1.0
  O  O28  1  0.44542300  0.58749300  0.23989800  1.0
  O  O29  1  0.25983500  0.91312100  0.05905300  1.0
  O  O30  1  0.23989800  0.44542300  0.58749300  1.0
  O  O31  1  0.99604600  0.62031900  0.81369800  1.0
  O  O32  1  0.49604600  0.31369800  0.12031900  1.0
  O  O33  1  0.05905300  0.25983500  0.91312100  1.0
  O  O34  1  0.31369800  0.12031900  0.49604600  1.0
  O  O35  1  0.12031900  0.49604600  0.31369800  1.0

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