Ti2Zn(PO4)2

High-Entropy Materials HEA

MP-ID: mp-1044650 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ti2Zn(PO4)2

MP-ID

mp-1044650

Elements

Sites

Density

3.5621

g/cm³

Volume

654.67

Å³

Cell a

8.8902

Cell b

8.8902

Cell c

16.7721

α Angle

64.31

β Angle

64.31

γ Angle

33.64

Space Group

C2/c

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
11.66	7.5874	4.8	(1,1,0)
11.84	7.4769	4.7	(0,0,2)
18.21	4.8721	13.4	(1,0,0)
18.31	4.8446	27.6	(1,0,1)
19.97	4.4460	9.6	(1,0,-1)
20.10	4.4184	3.2	(1,1,-2)
20.92	4.2471	17.2	(2,2,2)
21.21	4.1888	15.5	(1,1,4)
23.19	3.8349	2.3	(1,0,-2)
23.43	3.7969	3.1	(2,1,1)
23.45	3.7937	30.9	(2,2,0)
23.61	3.7689	4.2	(1,0,3)
23.68	3.7580	1.8	(2,1,2)
23.80	3.7384	10.3	(0,0,4)
24.68	3.6068	9.6	(2,1,0)
24.73	3.5997	1.7	(2,2,4)
27.24	3.2736	100.0	(2,1,-1)
27.40	3.2556	7.4	(1,0,-3)
28.30	3.1540	2.0	(2,1,4)
31.09	2.8765	19.1	(1,1,-4)
31.55	2.8361	8.2	(3,2,2)
31.81	2.8135	9.2	(3,3,2)
31.86	2.8091	54.3	(3,2,3)
32.12	2.7864	65.7	(2,1,5)

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Energy Properties

Formation Energy/atom

-2.46916

eV/atom

Energy/atom

-7.65880

eV/atom

Energy above Hull

0.3498

eV/atom

Uncorrected Energy

-7.2360

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.8866

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9318

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.0469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8093

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.566

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedgpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044650

Reference Citation

The crystal structure and related material properties of Ti2Zn(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1044650, 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_Ti2Zn(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89024482
_cell_length_b   8.89024482
_cell_length_c   16.77205558
_cell_angle_alpha   64.31102871
_cell_angle_beta   64.31102871
_cell_angle_gamma   33.63626856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Zn(PO4)2
_chemical_formula_sum   'Ti8 Zn4 P8 O32'
_cell_volume   654.66942678
_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
  Ti  Ti0  1  0.21210000  0.61266900  0.95688100  1.0
  Ti  Ti1  1  0.38733100  0.78790000  0.54311900  1.0
  Ti  Ti2  1  0.78790000  0.38733100  0.04311900  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti4  1  0.61266900  0.21210000  0.45688100  1.0
  Ti  Ti5  1  0.68458100  0.31541900  0.25000000  1.0
  Ti  Ti6  1  0.31541900  0.68458100  0.75000000  1.0
  Ti  Ti7  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn8  1  0.48866900  0.85868700  0.83571300  1.0
  Zn  Zn9  1  0.14131300  0.51133100  0.66428700  1.0
  Zn  Zn10  1  0.85868700  0.48866900  0.33571300  1.0
  Zn  Zn11  1  0.51133100  0.14131300  0.16428700  1.0
  P  P12  1  0.04284200  0.50976900  0.86887900  1.0
  P  P13  1  0.76845900  0.20793500  0.61693500  1.0
  P  P14  1  0.95715800  0.49023100  0.13112100  1.0
  P  P15  1  0.20793500  0.76845900  0.11693500  1.0
  P  P16  1  0.50976900  0.04284200  0.36887900  1.0
  P  P17  1  0.49023100  0.95715800  0.63112100  1.0
  P  P18  1  0.23154100  0.79206500  0.38306500  1.0
  P  P19  1  0.79206500  0.23154100  0.88306500  1.0
  O  O20  1  0.70301500  0.80830000  0.10723500  1.0
  O  O21  1  0.82716300  0.29839500  0.93923000  1.0
  O  O22  1  0.80830000  0.70301500  0.60723500  1.0
  O  O23  1  0.79078600  0.38518600  0.55670100  1.0
  O  O24  1  0.18986200  0.37174600  0.04828800  1.0
  O  O25  1  0.54751800  0.34797000  0.69904300  1.0
  O  O26  1  0.61481400  0.20921400  0.94329900  1.0
  O  O27  1  0.91511800  0.05783300  0.14581100  1.0
  O  O28  1  0.20921400  0.61481400  0.44329900  1.0
  O  O29  1  0.70160500  0.17283700  0.56077000  1.0
  O  O30  1  0.88121100  0.37199400  0.14610500  1.0
  O  O31  1  0.61444900  0.91840600  0.28898600  1.0
  O  O32  1  0.17283700  0.70160500  0.06077000  1.0
  O  O33  1  0.05783300  0.91511800  0.64581100  1.0
  O  O34  1  0.29698500  0.19170000  0.89276500  1.0
  O  O35  1  0.11878900  0.62800600  0.85389500  1.0
  O  O36  1  0.91840600  0.61444900  0.78898600  1.0
  O  O37  1  0.38518600  0.79078600  0.05670100  1.0
  O  O38  1  0.37199400  0.88121100  0.64610500  1.0
  O  O39  1  0.38555100  0.08159400  0.71101400  1.0
  O  O40  1  0.94216700  0.08488200  0.35418900  1.0
  O  O41  1  0.37174600  0.18986200  0.54828800  1.0
  O  O42  1  0.08488200  0.94216700  0.85418900  1.0
  O  O43  1  0.34797000  0.54751800  0.19904300  1.0
  O  O44  1  0.29839500  0.82716300  0.43923000  1.0
  O  O45  1  0.19170000  0.29698500  0.39276500  1.0
  O  O46  1  0.08159400  0.38555100  0.21101400  1.0
  O  O47  1  0.62825400  0.81013800  0.45171200  1.0
  O  O48  1  0.81013800  0.62825400  0.95171200  1.0
  O  O49  1  0.65203000  0.45248200  0.80095700  1.0
  O  O50  1  0.45248200  0.65203000  0.30095700  1.0
  O  O51  1  0.62800600  0.11878900  0.35389500  1.0

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