Basic Information
Formula
TiZn2
MP-ID
mp-30882
Elements
2
Sites
12
Density
6.6814
g/cm³
Volume
177.64
ų
Cell a
5.0265
Å
Cell b
5.0265
Å
Cell c
8.1184
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.40 | 4.3531 | 19.4 | (1,0,-1,0) |
| 21.90 | 4.0592 | 12.3 | (0,0,0,2) |
| 23.19 | 3.8364 | 11.6 | (1,0,-1,1) |
| 35.73 | 2.5132 | 5.4 | (2,-1,-1,0) |
| 35.73 | 2.5132 | 10.9 | (1,1,-2,0) |
| 39.20 | 2.2982 | 56.6 | (1,0,-1,3) |
| 41.49 | 2.1765 | 5.3 | (2,0,-2,0) |
| 41.49 | 2.1765 | 2.6 | (0,2,-2,0) |
| 42.30 | 2.1368 | 94.4 | (2,-1,-1,2) |
| 43.03 | 2.1023 | 100.0 | (2,0,-2,1) |
| 44.65 | 2.0296 | 24.6 | (0,0,0,4) |
| 47.39 | 1.9182 | 22.8 | (2,0,-2,2) |
| 47.39 | 1.9182 | 11.4 | (0,2,-2,2) |
| 49.55 | 1.8395 | 14.7 | (1,0,-1,4) |
| 54.07 | 1.6960 | 8.5 | (2,0,-2,3) |
| 54.07 | 1.6960 | 4.3 | (0,2,-2,3) |
| 55.88 | 1.6453 | 5.4 | (3,-1,-2,0) |
| 64.19 | 1.4510 | 1.6 | (3,0,-3,0) |
| 66.51 | 1.4059 | 17.3 | (3,-1,-2,3) |
| 68.70 | 1.3664 | 13.6 | (3,0,-3,2) |
| 68.70 | 1.3664 | 6.8 | (0,3,-3,2) |
| 69.47 | 1.3531 | 3.5 | (0,0,0,6) |
| 72.65 | 1.3015 | 26.3 | (2,0,-2,5) |
| 73.26 | 1.2921 | 2.4 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.19797
eV/atom
Energy/atom
-3.66963
eV/atom
Energy above Hull
0.0038
eV/atom
Uncorrected Energy
-10.5330
eV/atom
Volume/atom
14.80
ų
c/a Ratio
1.6151
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.6266
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.031680
μB/ų
Elastic Properties
KVRH
105.490
GPa
GVRH
65.278
GPa
Young's Modulus E
162.347
GPa
Poisson Ratio ν
0.244
Pugh Ratio K/G
1.616
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.018
Lame λ
61.971
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.910
Family
Zn-based Alloy
Matrix Element
Zn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30882
Reference Citation
The crystal structure and related material properties of TiZn2 were obtained from the Materials Project database (MP-ID: mp-30882, 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_TiZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02647857
_cell_length_b 5.02647822
_cell_length_c 8.11843830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000225
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn2
_chemical_formula_sum 'Ti4 Zn8'
_cell_volume 177.63590646
_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 0.33333300 0.66666700 0.06542920 1.0
Ti Ti1 1 0.66666700 0.33333300 0.56540404 1.0
Ti Ti2 1 0.66666700 0.33333300 0.93457080 1.0
Ti Ti3 1 0.33333300 0.66666700 0.43459596 1.0
Zn Zn4 1 -0.00000000 -0.00000000 -0.00000000 1.0
Zn Zn5 1 -0.00000000 -0.00000000 0.50000000 1.0
Zn Zn6 1 0.82867753 0.65735406 0.24964945 1.0
Zn Zn7 1 0.17132247 0.82867753 0.75035055 1.0
Zn Zn8 1 0.65735406 0.82867753 0.75035055 1.0
Zn Zn9 1 0.34264594 0.17132247 0.24964945 1.0
Zn Zn10 1 0.82867753 0.17132247 0.24964945 1.0
Zn Zn11 1 0.17132247 0.34264594 0.75035055 1.0
