Ti3Zn(P2O7)2

High-Entropy Materials HEA

MP-ID: mp-1047051 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ti3Zn(P2O7)2

MP-ID

mp-1047051

Elements

Sites

Density

3.3884

g/cm³

Volume

545.84

Å³

Cell a

7.8913

Cell b

7.6285

Cell c

9.7819

α Angle

67.96

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
12.52	7.0712	26.6	(0,1,0)
16.84	5.2662	15.9	(1,1,0)
16.94	5.2330	29.1	(1,1,1)
18.88	4.7013	1.7	(0,1,2)
19.58	4.5336	33.7	(0,0,2)
21.76	4.0850	47.1	(1,1,-1)
22.01	4.0389	18.1	(1,1,2)
22.53	3.9457	47.6	(2,0,0)
22.62	3.9311	40.7	(1,0,2)
25.19	3.5356	18.8	(0,2,0)
25.48	3.4957	4.2	(0,2,2)
25.86	3.4456	96.9	(2,1,0)
25.95	3.4338	26.3	(1,2,1)
27.05	3.2958	19.1	(0,1,-2)
27.65	3.2265	21.0	(1,2,0)
27.92	3.1961	91.0	(1,2,2)
29.37	3.0415	100.0	(2,1,-1)
29.37	3.0412	94.9	(1,1,-2)
29.56	3.0223	33.6	(2,1,2)
29.69	3.0095	83.5	(1,1,3)
30.02	2.9763	30.6	(2,0,2)
31.70	2.8225	74.7	(1,0,3)
32.48	2.7563	95.5	(1,2,-1)
32.66	2.7422	3.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-2.58989

eV/atom

Energy/atom

-7.85714

eV/atom

Energy above Hull

0.2539

eV/atom

Uncorrected Energy

-7.4200

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

1.2396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0098

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3953

J/mol·K

Ω Parameter

0.0432

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7744

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-75.474

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7284

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachozs aaaeclag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047051

Reference Citation

The crystal structure and related material properties of Ti3Zn(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-1047051, 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_Ti3Zn(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89131000
_cell_length_b   7.62851600
_cell_length_c   9.78191764
_cell_angle_alpha   67.96239334
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Zn(P2O7)2
_chemical_formula_sum   'Ti6 Zn2 P8 O28'
_cell_volume   545.83797890
_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  0.13539500  0.81573500  0.52715300  1.0
  Ti  Ti1  1  0.63539500  0.18426500  0.97284700  1.0
  Ti  Ti2  1  0.86460500  0.18426500  0.47284700  1.0
  Ti  Ti3  1  0.36460500  0.81573500  0.02715300  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti5  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn6  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn7  1  0.50000000  0.50000000  0.50000000  1.0
  P  P8  1  0.95069400  0.39348000  0.69882700  1.0
  P  P9  1  0.45069400  0.60652000  0.80117300  1.0
  P  P10  1  0.04930600  0.60652000  0.30117300  1.0
  P  P11  1  0.54930600  0.39348000  0.19882700  1.0
  P  P12  1  0.20589000  0.11669700  0.69096200  1.0
  P  P13  1  0.70589000  0.88330300  0.80903800  1.0
  P  P14  1  0.79411000  0.88330300  0.30903800  1.0
  P  P15  1  0.29411000  0.11669700  0.19096200  1.0
  O  O16  1  0.37714300  0.13632400  0.61637700  1.0
  O  O17  1  0.87714300  0.86367600  0.88362300  1.0
  O  O18  1  0.62285700  0.86367600  0.38362300  1.0
  O  O19  1  0.12285700  0.13632400  0.11637700  1.0
  O  O20  1  0.39183600  0.73296800  0.64122400  1.0
  O  O21  1  0.89183600  0.26703200  0.85877600  1.0
  O  O22  1  0.60816400  0.26703200  0.35877600  1.0
  O  O23  1  0.10816400  0.73296800  0.14122400  1.0
  O  O24  1  0.83554200  0.35223300  0.58936100  1.0
  O  O25  1  0.33554200  0.64776700  0.91063900  1.0
  O  O26  1  0.16445800  0.64776700  0.41063900  1.0
  O  O27  1  0.66445800  0.35223300  0.08936100  1.0
  O  O28  1  0.14002800  0.31946600  0.67773600  1.0
  O  O29  1  0.64002800  0.68053400  0.82226400  1.0
  O  O30  1  0.85997200  0.68053400  0.32226400  1.0
  O  O31  1  0.35997200  0.31946600  0.17773600  1.0
  O  O32  1  0.52115400  0.60062300  0.17089200  1.0
  O  O33  1  0.02115400  0.39937700  0.32910800  1.0
  O  O34  1  0.47884600  0.39937700  0.82910800  1.0
  O  O35  1  0.97884600  0.60062300  0.67089200  1.0
  O  O36  1  0.79042600  0.99243100  0.13976100  1.0
  O  O37  1  0.29042600  0.00756900  0.36023900  1.0
  O  O38  1  0.20957400  0.00756900  0.86023900  1.0
  O  O39  1  0.70957400  0.99243100  0.63976100  1.0
  O  O40  1  0.42282300  0.03295600  0.11135000  1.0
  O  O41  1  0.92282300  0.96704400  0.38865000  1.0
  O  O42  1  0.57717700  0.96704400  0.88865000  1.0
  O  O43  1  0.07717700  0.03295600  0.61135000  1.0

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