TiZnO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1048537 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiZnO2

MP-ID

mp-1048537

Elements

Sites

Density

4.3646

g/cm³

Volume

221.08

Å³

Cell a

2.8224

Cell b

8.8910

Cell c

9.0483

α Angle

92.64

β Angle

98.95

γ Angle

98.80

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.92	8.9153	63.5	(0,0,1)
10.09	8.7638	27.5	(0,1,0)
14.67	6.0375	21.8	(0,1,1)
19.92	4.4576	14.9	(0,0,2)
20.27	4.3819	9.2	(0,2,0)
21.71	4.0934	19.5	(0,1,-2)
21.95	4.0489	30.8	(0,2,-1)
23.02	3.8630	2.4	(0,1,2)
27.50	3.2431	7.0	(0,2,-2)
29.59	3.0187	22.5	(0,2,2)
30.07	2.9718	100.0	(0,0,3)
30.60	2.9213	1.5	(0,3,0)
31.08	2.8777	2.4	(0,1,-3)
32.50	2.7550	6.1	(0,1,3)
32.55	2.7511	4.2	(1,0,0)
32.62	2.7455	4.6	(1,-1,-1)
32.94	2.7190	61.0	(0,3,1)
35.41	2.5352	15.6	(1,0,-2)
35.44	2.5330	17.9	(1,-1,1)
35.45	2.5324	12.2	(1,1,-1)
35.52	2.5277	47.7	(0,3,-2)
35.61	2.5215	9.1	(1,-2,0)
35.71	2.5147	7.4	(1,0,1)
35.76	2.5109	6.9	(1,1,0)

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Energy Properties

Formation Energy/atom

-2.22373

eV/atom

Energy/atom

-6.98652

eV/atom

Energy above Hull

0.4073

eV/atom

Uncorrected Energy

-6.6430

eV/atom

Volume/atom

13.82

Å³

c/a Ratio

3.2059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0165

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9233

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachrcu aaadbrte aaadukgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048537

Reference Citation

The crystal structure and related material properties of TiZnO2 were obtained from the Materials Project database (MP-ID: mp-1048537, 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_TiZnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82238600
_cell_length_b   8.89095071
_cell_length_c   9.04829088
_cell_angle_alpha   92.64090981
_cell_angle_beta   98.94762759
_cell_angle_gamma   98.79995089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnO2
_chemical_formula_sum   'Ti4 Zn4 O8'
_cell_volume   221.08328446
_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  0.34600000  0.67275700  0.01259600  1.0
  Ti  Ti1  1  0.11653200  0.90980800  0.32029400  1.0
  Ti  Ti2  1  0.88346800  0.09019200  0.67970600  1.0
  Ti  Ti3  1  0.65400000  0.32724300  0.98740400  1.0
  Zn  Zn4  1  0.90787000  0.51075700  0.32896900  1.0
  Zn  Zn5  1  0.09213000  0.48924300  0.67103100  1.0
  Zn  Zn6  1  0.29999200  0.25579900  0.35427300  1.0
  Zn  Zn7  1  0.70000800  0.74420100  0.64572700  1.0
  O  O8  1  0.03295400  0.21988500  0.85037200  1.0
  O  O9  1  0.32199000  0.93861900  0.70353000  1.0
  O  O10  1  0.67801000  0.06138100  0.29647000  1.0
  O  O11  1  0.96704600  0.78011500  0.14962800  1.0
  O  O12  1  0.79154400  0.70442800  0.87586800  1.0
  O  O13  1  0.62781400  0.81660100  0.43215000  1.0
  O  O14  1  0.20845600  0.29557200  0.12413200  1.0
  O  O15  1  0.37218600  0.18339900  0.56785000  1.0

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