Ti5Zn4(TeO6)3

High-Entropy Materials HEA

MP-ID: mp-1046481 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ti5Zn4(TeO6)3

MP-ID

mp-1046481

Elements

Sites

Density

5.1524

g/cm³

Volume

755.28

Å³

Cell a

8.8861

Cell b

8.8861

Cell c

10.8091

α Angle

88.25

β Angle

88.25

γ Angle

62.31

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
11.25	7.8670	1.6	(1,0,-1,0)
16.41	5.4011	5.8	(0,0,0,2)
19.31	4.5972	13.2	(1,-1,0,0)
19.77	4.4915	12.4	(1,0,-1,2)
20.01	4.4374	65.4	(2,1,-3,0)
20.11	4.4149	4.6	(1,0,-1,-2)
20.51	4.3303	67.8	(1,1,-2,-2)
21.00	4.2301	1.2	(1,-1,0,1)
21.41	4.1503	1.4	(2,1,-3,1)
21.89	4.0603	2.8	(2,1,-3,-1)
22.60	3.9335	1.6	(2,0,-2,0)
23.93	3.7182	17.2	(2,0,-2,1)
24.22	3.6744	2.3	(2,0,-2,-1)
25.44	3.5008	12.7	(1,-1,0,2)
25.58	3.4823	8.3	(2,1,-3,2)
26.39	3.3774	9.9	(2,1,-3,-2)
27.43	3.2515	1.0	(1,0,-1,-3)
27.81	3.2079	1.1	(2,0,-2,2)
28.23	3.1612	83.1	(2,2,-4,2)
28.31	3.1521	88.1	(2,0,-2,-2)
29.21	3.0570	1.1	(2,2,-4,-2)
30.95	2.8892	7.2	(2,-1,-1,-1)
30.98	2.8862	7.0	(3,2,-5,0)
31.43	2.8466	5.0	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-2.31805

eV/atom

Energy/atom

-7.08504

eV/atom

Energy above Hull

0.2210

eV/atom

Uncorrected Energy

-6.6728

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.2164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1040

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1789

J/mol·K

Ω Parameter

0.0584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.089%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8563

smaller = more stable mixing

VEC

5.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7964

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecmbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046481

Reference Citation

The crystal structure and related material properties of Ti5Zn4(TeO6)3 were obtained from the Materials Project database (MP-ID: mp-1046481, 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_Ti5Zn4(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88610573
_cell_length_b   8.88610573
_cell_length_c   10.80906264
_cell_angle_alpha   88.25443579
_cell_angle_beta   88.25443579
_cell_angle_gamma   62.30893528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Zn4(TeO6)3
_chemical_formula_sum   'Ti10 Zn8 Te6 O36'
_cell_volume   755.27938563
_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  0.31056700  0.00657900  0.71937700  1.0
  Ti  Ti1  1  0.00657900  0.31056700  0.21937700  1.0
  Ti  Ti2  1  0.13456900  0.54473600  0.05390300  1.0
  Ti  Ti3  1  0.54473600  0.13456900  0.55390300  1.0
  Ti  Ti4  1  0.45526400  0.86543100  0.44609700  1.0
  Ti  Ti5  1  0.85014800  0.14985200  0.75000000  1.0
  Ti  Ti6  1  0.14985200  0.85014800  0.25000000  1.0
  Ti  Ti7  1  0.86543100  0.45526400  0.94609700  1.0
  Ti  Ti8  1  0.68943300  0.99342100  0.28062300  1.0
  Ti  Ti9  1  0.99342100  0.68943300  0.78062300  1.0
  Zn  Zn10  1  0.34395400  0.05715800  0.06744500  1.0
  Zn  Zn11  1  0.39555800  0.68352300  0.95300300  1.0
  Zn  Zn12  1  0.94284200  0.65604600  0.43255500  1.0
  Zn  Zn13  1  0.31647700  0.60444200  0.54699700  1.0
  Zn  Zn14  1  0.68352300  0.39555800  0.45300300  1.0
  Zn  Zn15  1  0.05715800  0.34395400  0.56744500  1.0
  Zn  Zn16  1  0.65604600  0.94284200  0.93255500  1.0
  Zn  Zn17  1  0.60444200  0.31647700  0.04699700  1.0
  Te  Te18  1  0.65964900  0.65543000  0.69290900  1.0
  Te  Te19  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te20  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te21  1  0.65543000  0.65964900  0.19290900  1.0
  Te  Te22  1  0.34035100  0.34457000  0.30709100  1.0
  Te  Te23  1  0.34457000  0.34035100  0.80709100  1.0
  O  O24  1  0.91716200  0.59992700  0.61965500  1.0
  O  O25  1  0.25943100  0.95067100  0.55211900  1.0
  O  O26  1  0.36624300  0.80558600  0.31843100  1.0
  O  O27  1  0.90355700  0.90890100  0.24668900  1.0
  O  O28  1  0.04932900  0.74056900  0.94788100  1.0
  O  O29  1  0.09109900  0.09644300  0.25331100  1.0
  O  O30  1  0.63084000  0.53821900  0.02872600  1.0
  O  O31  1  0.87883100  0.26891500  0.56599500  1.0
  O  O32  1  0.12116900  0.73108500  0.43400500  1.0
  O  O33  1  0.22921900  0.29492100  0.14453600  1.0
  O  O34  1  0.42620400  0.77382500  0.78865200  1.0
  O  O35  1  0.77078100  0.70507900  0.85546400  1.0
  O  O36  1  0.74056900  0.04932900  0.44788100  1.0
  O  O37  1  0.56426600  0.89914000  0.61568600  1.0
  O  O38  1  0.22617500  0.57379600  0.71134800  1.0
  O  O39  1  0.36916000  0.46178100  0.97127400  1.0
  O  O40  1  0.57379600  0.22617500  0.21134800  1.0
  O  O41  1  0.10086000  0.43573400  0.88431400  1.0
  O  O42  1  0.19441400  0.63375700  0.18156900  1.0
  O  O43  1  0.77382500  0.42620400  0.28865200  1.0
  O  O44  1  0.59992700  0.91716200  0.11965500  1.0
  O  O45  1  0.43573400  0.10086000  0.38431400  1.0
  O  O46  1  0.73108500  0.12116900  0.93400500  1.0
  O  O47  1  0.53821900  0.63084000  0.52872600  1.0
  O  O48  1  0.63375700  0.19441400  0.68156900  1.0
  O  O49  1  0.90890100  0.90355700  0.74668900  1.0
  O  O50  1  0.29492100  0.22921900  0.64453600  1.0
  O  O51  1  0.46178100  0.36916000  0.47127400  1.0
  O  O52  1  0.95067100  0.25943100  0.05211900  1.0
  O  O53  1  0.89914000  0.56426600  0.11568600  1.0
  O  O54  1  0.08283800  0.40007300  0.38034500  1.0
  O  O55  1  0.09644300  0.09109900  0.75331100  1.0
  O  O56  1  0.26891500  0.87883100  0.06599500  1.0
  O  O57  1  0.70507900  0.77078100  0.35546400  1.0
  O  O58  1  0.80558600  0.36624300  0.81843100  1.0
  O  O59  1  0.40007300  0.08283800  0.88034500  1.0

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