Basic Information
Formula
ZrTi2
MP-ID
mp-1008568
Elements
2
Sites
3
Density
5.3474
g/cm³
Volume
58.06
ų
Cell a
4.7244
Å
Cell b
4.7244
Å
Cell c
3.0035
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 21.72 | 4.0915 | 10.4 | (0,1,-1,0) |
| 21.72 | 4.0915 | 10.4 | (1,0,-1,0) |
| 21.72 | 4.0914 | 10.4 | (1,-1,0,0) |
| 37.13 | 2.4211 | 100.0 | (1,0,-1,1) |
| 37.13 | 2.4211 | 50.0 | (1,-1,0,1) |
| 38.09 | 2.3622 | 41.4 | (1,1,-2,0) |
| 38.10 | 2.3622 | 41.4 | (1,-2,1,0) |
| 38.10 | 2.3622 | 41.4 | (2,-1,-1,0) |
| 44.28 | 2.0458 | 1.7 | (0,2,-2,0) |
| 44.28 | 2.0458 | 1.7 | (2,0,-2,0) |
| 44.28 | 2.0457 | 1.7 | (2,-2,0,0) |
| 54.25 | 1.6908 | 15.8 | (0,2,-2,1) |
| 54.25 | 1.6908 | 15.8 | (2,0,-2,1) |
| 54.25 | 1.6908 | 15.8 | (2,-2,0,1) |
| 59.80 | 1.5465 | 1.4 | (2,1,-3,0) |
| 61.78 | 1.5017 | 9.2 | (0,0,0,2) |
| 66.30 | 1.4098 | 1.0 | (0,1,-1,2) |
| 66.30 | 1.4098 | 1.0 | (1,0,-1,2) |
| 66.30 | 1.4098 | 1.0 | (1,-1,0,2) |
| 68.21 | 1.3749 | 15.2 | (2,1,-3,1) |
| 68.21 | 1.3749 | 7.6 | (1,-3,2,1) |
| 68.21 | 1.3749 | 7.6 | (3,-1,-2,1) |
| 68.21 | 1.3749 | 7.6 | (2,-3,1,1) |
| 68.21 | 1.3749 | 7.6 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
0.03777
eV/atom
Energy/atom
-16.17066
eV/atom
Energy above Hull
0.0378
eV/atom
Uncorrected Energy
-16.1707
eV/atom
Volume/atom
19.35
ų
c/a Ratio
0.6357
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
106.100
GPa
GVRH
49.525
GPa
Young's Modulus E
128.570
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.142
Vickers Hardness Est.
5.042
GPa
Ductility
Brittle
Anisotropy
0.116
Lame λ
73.083
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1160
Homogeneous Poisson ν
0.2980
Debye Temperature
376.8
K
Sound Velocity
3,398.4
m/s
Homogeneity
0.2980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008568
Reference Citation
The crystal structure and related material properties of ZrTi2 were obtained from the Materials Project database (MP-ID: mp-1008568, 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_ZrTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72441372
_cell_length_b 4.72441484
_cell_length_c 3.00344532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99898881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2
_chemical_formula_sum 'Zr1 Ti2'
_cell_volume 58.05648441
_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
Zr Zr0 1 0.00002741 0.00002741 0.00000000 1.0
Ti Ti1 1 0.66670275 0.33336985 0.50000000 1.0
Ti Ti2 1 0.33336985 0.66670275 0.50000000 1.0
