Ti3Zn2CuO

高熵材料 HEA

MP-ID: mp-3293555 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

Ti3Zn2CuO

MP-ID

mp-3293555

Elements

Sites

Density

6.4574

g/cm³

Volume

364.09

Å³

Cell a

8.0151

Cell b

8.0151

Cell c

8.0150

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

I4_1md

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
13.53	6.5443	34.2	(1,0,0)
22.18	4.0076	2.7	(1,0,-1)
22.18	4.0075	1.8	(1,1,2)
31.57	2.8338	5.5	(2,2,0)
31.57	2.8337	11.3	(2,0,2)
34.49	2.6005	4.9	(2,0,-1)
34.49	2.6004	2.6	(1,1,3)
38.92	2.3138	4.2	(1,1,-2)
38.92	2.3138	12.6	(3,1,0)
38.93	2.3137	34.3	(3,0,1)
41.39	2.1815	49.8	(2,2,-1)
41.39	2.1814	40.6	(3,0,0)
41.39	2.1814	13.5	(0,3,0)
41.39	2.1814	100.0	(3,0,2)
45.25	2.0038	37.0	(2,0,-2)
45.26	2.0037	9.3	(2,2,4)
45.26	2.0037	9.3	(2,-2,0)
47.45	1.9160	1.3	(2,1,-2)
47.45	1.9160	3.9	(1,2,-2)
47.45	1.9160	4.2	(1,-1,3)
47.45	1.9159	5.0	(2,1,4)
48.17	1.8892	12.5	(3,0,-1)
48.17	1.8892	7.5	(3,4,3)
48.17	1.8892	2.4	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.99475

eV/atom

Energy/atom

-11.48815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4882

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.429

Element Family

3d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.2078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6420

smaller = more stable mixing

VEC

7.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293555

Reference Citation

The crystal structure and related material properties of Ti3Zn2CuO were obtained from the Materials Project database (MP-ID: mp-3293555, 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_Ti3Zn2CuO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01513876
_cell_length_b   8.01513821
_cell_length_c   8.01496248
_cell_angle_alpha   60.00072932
_cell_angle_beta   60.00073158
_cell_angle_gamma   59.99853817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Zn2CuO
_chemical_formula_sum   'Ti12 Zn8 Cu4 O4'
_cell_volume   364.08983459
_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  0.93247855  0.56901746  0.56769864  1.0
  Ti  Ti1  1  0.68230136  0.31919465  0.68098254  1.0
  Ti  Ti2  1  0.93247855  0.56901746  0.93080535  1.0
  Ti  Ti3  1  0.56901746  0.93247855  0.93080535  1.0
  Ti  Ti4  1  0.31919465  0.68230136  0.31752145  1.0
  Ti  Ti5  1  0.56901746  0.93247855  0.56769864  1.0
  Ti  Ti6  1  0.68514632  0.68514632  0.31485368  1.0
  Ti  Ti7  1  0.93514632  0.93514632  0.56485368  1.0
  Ti  Ti8  1  0.32138887  0.32138887  0.67861113  1.0
  Ti  Ti9  1  0.68230136  0.31919465  0.31752145  1.0
  Ti  Ti10  1  0.57138887  0.57138887  0.92861113  1.0
  Ti  Ti11  1  0.31919465  0.68230136  0.68098254  1.0
  Zn  Zn12  1  0.24845416  0.91595190  0.91779697  1.0
  Zn  Zn13  1  0.33220303  0.33220303  0.33404810  1.0
  Zn  Zn14  1  0.33220303  0.33220303  0.00154584  1.0
  Zn  Zn15  1  0.91595190  0.24845416  0.91779697  1.0
  Zn  Zn16  1  0.11736208  0.62723195  0.12770349  1.0
  Zn  Zn17  1  0.12229651  0.12229651  0.62276805  1.0
  Zn  Zn18  1  0.62723195  0.11736208  0.12770349  1.0
  Zn  Zn19  1  0.12229651  0.12229651  0.13263792  1.0
  Cu  Cu20  1  0.91435863  0.91435863  0.91416459  1.0
  Cu  Cu21  1  0.99288285  0.33583541  0.33564137  1.0
  Cu  Cu22  1  0.91435863  0.91435863  0.25711715  1.0
  Cu  Cu23  1  0.33583541  0.99288285  0.33564137  1.0
  O  O24  1  0.62779571  0.12496072  0.62362229  1.0
  O  O25  1  0.62637771  0.62637771  0.12503928  1.0
  O  O26  1  0.12496072  0.62779571  0.62362229  1.0
  O  O27  1  0.62637771  0.62637771  0.62220429  1.0

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