Ti3ZnP3O13

High-Entropy Materials HEA

MP-ID: mp-1041160 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ti3ZnP3O13

MP-ID

mp-1041160

Elements

Sites

Density

3.2953

g/cm³

Volume

513.92

Å³

Cell a

6.4090

Cell b

7.7191

Cell c

10.5421

α Angle

80.19

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
8.51	10.3880	88.7	(0,0,1)
11.63	7.6063	16.6	(0,1,0)
13.20	6.7056	1.5	(0,1,1)
15.57	5.6922	7.3	(0,1,-1)
16.25	5.4545	2.7	(1,0,1)
17.07	5.1940	9.3	(0,0,2)
18.98	4.6763	52.1	(0,1,2)
20.87	4.2560	1.4	(1,1,-1)
22.03	4.0353	11.6	(1,0,2)
22.31	3.9849	69.8	(0,1,-2)
23.39	3.8032	48.3	(0,2,0)
23.50	3.7856	43.3	(0,2,1)
25.73	3.4627	44.7	(0,0,3)
26.29	3.3898	24.6	(0,2,-1)
26.34	3.3841	1.1	(1,1,-2)
26.40	3.3758	4.5	(0,1,3)
26.59	3.3528	15.5	(0,2,2)
27.27	3.2707	27.7	(1,2,0)
27.84	3.2045	100.0	(2,0,0)
29.16	3.0621	5.7	(2,0,1)
29.32	3.0465	20.3	(1,0,3)
29.82	2.9965	2.2	(1,2,-1)
29.92	2.9868	22.2	(1,1,3)
30.08	2.9708	10.7	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.80430

eV/atom

Energy/atom

-8.08011

eV/atom

Energy above Hull

0.1249

eV/atom

Uncorrected Energy

-7.6336

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.6449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

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

0.0406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7876

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-83.658

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgfe aaaecroa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041160

Reference Citation

The crystal structure and related material properties of Ti3ZnP3O13 were obtained from the Materials Project database (MP-ID: mp-1041160, 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_Ti3ZnP3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40904400
_cell_length_b   7.71910500
_cell_length_c   10.54208996
_cell_angle_alpha   80.19263599
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3ZnP3O13
_chemical_formula_sum   'Ti6 Zn2 P6 O26'
_cell_volume   513.91738951
_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  0.25000000  0.64742500  0.20036500  1.0
  Ti  Ti1  1  0.75000000  0.35257500  0.79963500  1.0
  Ti  Ti2  1  0.25000000  0.21095400  0.44026500  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti4  1  0.75000000  0.78904600  0.55973500  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn6  1  0.75000000  0.38130000  0.15107600  1.0
  Zn  Zn7  1  0.25000000  0.61870000  0.84892400  1.0
  P  P8  1  0.25000000  0.78067000  0.48693300  1.0
  P  P9  1  0.75000000  0.21933000  0.51306700  1.0
  P  P10  1  0.25000000  0.26470500  0.76251200  1.0
  P  P11  1  0.75000000  0.73529500  0.23748800  1.0
  P  P12  1  0.75000000  0.68770300  0.88147400  1.0
  P  P13  1  0.25000000  0.31229700  0.11852600  1.0
  O  O14  1  0.75000000  0.64869800  0.74121700  1.0
  O  O15  1  0.55461900  0.25334900  0.42784500  1.0
  O  O16  1  0.25000000  0.21906900  0.62675500  1.0
  O  O17  1  0.54924700  0.78715100  0.90817600  1.0
  O  O18  1  0.75000000  0.33549000  0.61734400  1.0
  O  O19  1  0.75000000  0.13324000  0.90331000  1.0
  O  O20  1  0.25000000  0.66451000  0.38265600  1.0
  O  O21  1  0.04924700  0.21284900  0.09182400  1.0
  O  O22  1  0.25000000  0.97908700  0.41771800  1.0
  O  O23  1  0.75000000  0.02091300  0.58228200  1.0
  O  O24  1  0.06083800  0.37907600  0.78853000  1.0
  O  O25  1  0.25000000  0.86676000  0.09669000  1.0
  O  O26  1  0.56083800  0.62092400  0.21147000  1.0
  O  O27  1  0.75000000  0.49451400  0.95745100  1.0
  O  O28  1  0.75000000  0.78093100  0.37324500  1.0
  O  O29  1  0.45075300  0.21284900  0.09182400  1.0
  O  O30  1  0.94538100  0.25334900  0.42784500  1.0
  O  O31  1  0.44538100  0.74665100  0.57215500  1.0
  O  O32  1  0.43916200  0.37907600  0.78853000  1.0
  O  O33  1  0.25000000  0.35130200  0.25878300  1.0
  O  O34  1  0.75000000  0.90857800  0.13393100  1.0
  O  O35  1  0.25000000  0.09142200  0.86606900  1.0
  O  O36  1  0.93916200  0.62092400  0.21147000  1.0
  O  O37  1  0.95075300  0.78715100  0.90817600  1.0
  O  O38  1  0.05461900  0.74665100  0.57215500  1.0
  O  O39  1  0.25000000  0.50548600  0.04254900  1.0

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