Basic Information
Formula
Ti2Zn
MP-ID
mp-1014229
Elements
2
Sites
3
Density
5.5401
g/cm³
Volume
48.30
ų
Cell a
3.0210
Å
Cell b
3.0210
Å
Cell c
5.7070
Å
α Angle
105.35
°
β Angle
105.35
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 16.75 | 5.2922 | 9.7 | (0,0,1) |
| 30.78 | 2.9050 | 3.5 | (1,0,0) |
| 30.78 | 2.9050 | 3.5 | (0,1,0) |
| 39.26 | 2.2947 | 50.0 | (1,0,1) |
| 39.26 | 2.2947 | 50.0 | (0,1,1) |
| 39.26 | 2.2947 | 100.0 | (1,0,-2) |
| 42.31 | 2.1362 | 80.0 | (1,-1,0) |
| 45.81 | 1.9809 | 1.9 | (1,-1,1) |
| 51.83 | 1.7641 | 21.0 | (0,0,3) |
| 61.38 | 1.5105 | 12.1 | (2,0,-1) |
| 61.38 | 1.5105 | 12.1 | (0,2,-1) |
| 69.05 | 1.3602 | 8.2 | (1,1,2) |
| 69.05 | 1.3602 | 16.4 | (1,-1,3) |
| 69.05 | 1.3602 | 8.2 | (1,1,-4) |
| 75.33 | 1.2617 | 6.3 | (2,1,0) |
| 75.33 | 1.2617 | 6.3 | (2,-1,1) |
| 75.33 | 1.2617 | 12.6 | (1,2,0) |
| 75.33 | 1.2617 | 12.6 | (1,-2,-1) |
| 75.33 | 1.2617 | 6.3 | (1,-2,2) |
| 75.33 | 1.2617 | 6.3 | (1,2,-3) |
| 84.43 | 1.1474 | 4.6 | (2,0,2) |
| 84.43 | 1.1474 | 4.6 | (0,2,2) |
| 84.43 | 1.1474 | 4.6 | (2,0,-4) |
| 84.43 | 1.1474 | 4.6 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-0.15669
eV/atom
Energy/atom
-5.84027
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7715
eV/atom
Volume/atom
16.10
ų
c/a Ratio
1.8891
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
112.106
GPa
GVRH
50.566
GPa
Young's Modulus E
131.871
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.217
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.593
Lame λ
78.395
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014229
Reference Citation
The crystal structure and related material properties of Ti2Zn were obtained from the Materials Project database (MP-ID: mp-1014229, 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_Ti2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02102584
_cell_length_b 3.02102480
_cell_length_c 5.70704478
_cell_angle_alpha 105.34762967
_cell_angle_beta 105.34762978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Zn
_chemical_formula_sum 'Ti2 Zn1'
_cell_volume 48.29949601
_cell_formula_units_Z 1
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 0.66374048 0.66374048 0.32747997 1.0
Ti Ti1 1 0.33625952 0.33625952 0.67252003 1.0
Zn Zn2 1 0.00000000 -0.00000000 0.00000000 1.0
