Ta2TiZn2O8

High-Entropy Materials HEA

MP-ID: mp-1045921 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ta2TiZn2O8

MP-ID

mp-1045921

Elements

Sites

Density

7.2740

g/cm³

Volume

305.25

Å³

Cell a

10.1475

Cell b

10.1475

Cell c

5.3052

α Angle

89.84

β Angle

89.84

γ Angle

33.97

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
9.11	9.7048	6.0	(1,1,0)
15.63	5.6702	43.0	(1,0,0)
18.28	4.8524	49.0	(2,2,0)
20.32	4.3711	27.0	(2,1,0)
22.95	3.8756	37.5	(1,0,1)
22.97	3.8723	36.9	(1,0,-1)
26.39	3.3768	8.8	(2,1,1)
26.45	3.3702	31.5	(2,1,-1)
27.46	3.2477	82.6	(3,2,0)
27.57	3.2349	8.4	(3,3,0)
30.15	2.9644	9.7	(1,-1,0)
32.28	2.7729	98.7	(3,2,1)
32.36	2.7669	70.4	(3,2,-1)
33.79	2.6526	64.0	(0,0,2)
34.66	2.5878	100.0	(1,-1,1)
35.10	2.5568	4.6	(1,1,-2)
35.49	2.5297	1.9	(3,1,0)
35.75	2.5117	7.6	(4,3,0)
35.93	2.4996	1.9	(2,0,-1)
37.05	2.4262	10.7	(4,4,0)
37.42	2.4035	3.9	(1,0,2)
37.44	2.4019	3.4	(1,0,-2)
38.64	2.3304	1.5	(2,2,2)
38.74	2.3246	15.3	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.73865

eV/atom

Energy/atom

-8.41038

eV/atom

Energy above Hull

0.1496

eV/atom

Uncorrected Energy

-7.9876

eV/atom

Volume/atom

11.74

Å³

c/a Ratio

0.5228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013110

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

0.000

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

0.1832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9117

smaller = more stable mixing

VEC

5.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.718

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnhe aaadzaey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045921

Reference Citation

The crystal structure and related material properties of Ta2TiZn2O8 were obtained from the Materials Project database (MP-ID: mp-1045921, 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_Ta2TiZn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14750740
_cell_length_b   10.14750740
_cell_length_c   5.30515584
_cell_angle_alpha   89.83919957
_cell_angle_beta   89.83919957
_cell_angle_gamma   33.97150659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiZn2O8
_chemical_formula_sum   'Ta4 Ti2 Zn4 O16'
_cell_volume   305.25044869
_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
  Ta  Ta0  1  0.73602500  0.03488100  0.26659200  1.0
  Ta  Ta1  1  0.96511900  0.26397500  0.23340800  1.0
  Ta  Ta2  1  0.26397500  0.96511900  0.73340800  1.0
  Ta  Ta3  1  0.03488100  0.73602500  0.76659200  1.0
  Ti  Ti4  1  0.36992100  0.63007900  0.25000000  1.0
  Ti  Ti5  1  0.63007900  0.36992100  0.75000000  1.0
  Zn  Zn6  1  0.56518200  0.87012400  0.22584400  1.0
  Zn  Zn7  1  0.12987600  0.43481800  0.27415600  1.0
  Zn  Zn8  1  0.43481800  0.12987600  0.77415600  1.0
  Zn  Zn9  1  0.87012400  0.56518200  0.72584400  1.0
  O  O10  1  0.80373800  0.05940000  0.92474300  1.0
  O  O11  1  0.94060000  0.19626200  0.57525700  1.0
  O  O12  1  0.19626200  0.94060000  0.07525700  1.0
  O  O13  1  0.05940000  0.80373800  0.42474300  1.0
  O  O14  1  0.56647200  0.31809400  0.40809800  1.0
  O  O15  1  0.68190600  0.43352800  0.09190200  1.0
  O  O16  1  0.43352800  0.68190600  0.59190200  1.0
  O  O17  1  0.31809400  0.56647200  0.90809800  1.0
  O  O18  1  0.72016500  0.92880100  0.57352900  1.0
  O  O19  1  0.07119900  0.27983500  0.92647100  1.0
  O  O20  1  0.15322000  0.45971400  0.64465000  1.0
  O  O21  1  0.54028600  0.84678000  0.85535000  1.0
  O  O22  1  0.84678000  0.54028600  0.35535000  1.0
  O  O23  1  0.45971400  0.15322000  0.14465000  1.0
  O  O24  1  0.92880100  0.72016500  0.07352900  1.0
  O  O25  1  0.27983500  0.07119900  0.42647100  1.0

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