Basic Information
Formula
Ti2AlZn
MP-ID
mp-999072
Elements
3
Sites
4
Density
4.7422
g/cm³
Volume
65.87
ų
Cell a
4.5333
Å
Cell b
4.5333
Å
Cell c
4.5333
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.04 | 3.7014 | 6.6 | (1,1,1) |
| 27.83 | 3.2055 | 6.9 | (1,1,0) |
| 39.77 | 2.2666 | 100.0 | (2,1,1) |
| 47.01 | 1.9330 | 3.4 | (2,2,1) |
| 49.23 | 1.8507 | 1.9 | (2,2,2) |
| 57.50 | 1.6028 | 15.7 | (2,2,0) |
| 63.22 | 1.4708 | 1.3 | (3,1,1) |
| 65.06 | 1.4335 | 2.3 | (3,2,1) |
| 72.19 | 1.3086 | 30.3 | (3,1,0) |
| 85.72 | 1.1333 | 9.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.01434
eV/atom
Energy/atom
-5.21342
eV/atom
Energy above Hull
0.2856
eV/atom
Uncorrected Energy
-5.2134
eV/atom
Volume/atom
16.47
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.2501
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.049340
μB/ų
Elastic Properties
KVRH
96.880
GPa
GVRH
14.141
GPa
Young's Modulus E
40.455
GPa
Poisson Ratio ν
0.430
Pugh Ratio K/G
6.851
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
76.074
Lame λ
87.453
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.483
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999072
Reference Citation
The crystal structure and related material properties of Ti2AlZn were obtained from the Materials Project database (MP-ID: mp-999072, 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_Ti2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53326157
_cell_length_b 4.53326157
_cell_length_c 4.53326157
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2AlZn
_chemical_formula_sum 'Ti2 Al1 Zn1'
_cell_volume 65.87450113
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
