Basic Information
Formula
Ti(AlCu)6
MP-ID
mp-3295764
Elements
3
Sites
13
Density
5.5918
g/cm³
Volume
175.51
ų
Cell a
6.4464
Å
Cell b
6.4464
Å
Cell c
6.4464
Å
α Angle
134.79
°
β Angle
98.96
°
γ Angle
98.03
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 14.89 | 5.9509 | 3.0 | (0,1,-1) |
| 20.77 | 4.2757 | 21.3 | (0,1,0) |
| 21.01 | 4.2278 | 11.3 | (1,1,-1) |
| 21.21 | 4.1883 | 100.0 | (1,-1,1) |
| 29.86 | 2.9920 | 26.6 | (1,0,1) |
| 30.03 | 2.9754 | 12.9 | (0,2,-2) |
| 33.81 | 2.6514 | 3.4 | (1,-2,2) |
| 36.25 | 2.4780 | 1.6 | (1,-1,-1) |
| 36.68 | 2.4500 | 1.5 | (1,2,-1) |
| 36.68 | 2.4500 | 1.5 | (2,1,-2) |
| 36.95 | 2.4327 | 10.7 | (1,-1,2) |
| 42.28 | 2.1378 | 89.6 | (0,2,0) |
| 42.38 | 2.1327 | 31.0 | (0,0,2) |
| 42.76 | 2.1148 | 58.2 | (2,1,0) |
| 42.78 | 2.1139 | 45.0 | (2,2,-2) |
| 42.89 | 2.1085 | 16.3 | (2,0,1) |
| 43.20 | 2.0941 | 55.5 | (2,-2,2) |
| 45.74 | 1.9836 | 1.6 | (0,3,-3) |
| 47.77 | 1.9041 | 58.2 | (1,1,1) |
| 47.77 | 1.9041 | 58.2 | (3,-1,-1) |
| 48.22 | 1.8872 | 54.1 | (1,3,-3) |
| 48.40 | 1.8807 | 8.4 | (2,-1,2) |
| 48.40 | 1.8807 | 8.4 | (2,-3,2) |
| 48.51 | 1.8765 | 10.0 | (1,-3,3) |
Energy Properties
Formation Energy/atom
-0.31460
eV/atom
Energy/atom
-9.42315
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.4232
eV/atom
Volume/atom
13.50
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
0.6104
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.703
Family
Al-based Alloy
Matrix Element
Al · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295764
Reference Citation
The crystal structure and related material properties of Ti(AlCu)6 were obtained from the Materials Project database (MP-ID: mp-3295764, 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_Ti(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44642039
_cell_length_b 6.44642044
_cell_length_c 6.44642073
_cell_angle_alpha 134.78745858
_cell_angle_beta 98.96159753
_cell_angle_gamma 98.03330148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(AlCu)6
_chemical_formula_sum 'Ti1 Al6 Cu6'
_cell_volume 175.51232049
_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
Al Al1 1 0.65919740 0.65919740 1.00000000 1.0
Al Al2 1 0.34080260 0.34080260 0.00000000 1.0
Al Al3 1 0.34048432 0.00000000 0.34048432 1.0
Al Al4 1 0.65951568 1.00000000 0.65951568 1.0
Al Al5 1 0.17888858 0.67888858 0.50000000 1.0
Al Al6 1 0.82111142 0.32111142 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.76175225 0.50000000 0.26175225 1.0
Cu Cu12 1 0.23824775 0.50000000 0.73824775 1.0
