Basic Information
Formula
TiZnO2
MP-ID
mp-1048537
Elements
3
Sites
16
Density
4.3646
g/cm³
Volume
221.08
ų
Cell a
2.8224
Å
Cell b
8.8910
Å
Cell c
9.0483
Å
α Angle
92.64
°
β Angle
98.95
°
γ Angle
98.80
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
3.2059
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0165
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
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
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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
