Mg3Ti4
传统材料 TRAMP-ID: mp-1094398 · Space group: P6_3/m (#176)
Basic Information
Formula
Mg3Ti4
MP-ID
mp-1094398
Elements
2
Sites
14
Density
3.3172
g/cm³
Volume
264.69
ų
Cell a
8.0432
Å
Cell b
8.0432
Å
Cell c
4.7245
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.71 | 6.9656 | 20.7 | (1,0,-1,0) |
| 22.10 | 4.0216 | 1.1 | (2,-1,-1,0) |
| 29.16 | 3.0624 | 1.9 | (2,-1,-1,1) |
| 31.92 | 2.8034 | 1.0 | (2,0,-2,1) |
| 34.05 | 2.6328 | 25.4 | (3,-1,-2,0) |
| 38.10 | 2.3622 | 24.1 | (0,0,0,2) |
| 39.17 | 2.2998 | 100.0 | (3,-1,-2,1) |
| 40.32 | 2.2371 | 2.0 | (1,0,-1,2) |
| 43.43 | 2.0838 | 1.0 | (3,0,-3,1) |
| 49.25 | 1.8502 | 1.3 | (4,-2,-2,1) |
| 52.01 | 1.7582 | 13.8 | (3,-1,-2,2) |
| 60.95 | 1.5200 | 15.6 | (5,-1,-4,0) |
| 69.56 | 1.3515 | 15.8 | (3,-1,-2,3) |
| 71.70 | 1.3164 | 2.5 | (6,-2,-4,0) |
| 74.19 | 1.2783 | 16.5 | (5,-1,-4,2) |
| 74.88 | 1.2681 | 12.0 | (6,-2,-4,1) |
| 81.49 | 1.1811 | 2.2 | (0,0,0,4) |
| 84.20 | 1.1499 | 2.1 | (6,-2,-4,2) |
| 84.20 | 1.1499 | 1.0 | (4,2,-6,2) |
Energy Properties
Formation Energy/atom
0.13446
eV/atom
Energy/atom
-5.07603
eV/atom
Energy above Hull
0.1345
eV/atom
Uncorrected Energy
-5.0760
eV/atom
Volume/atom
18.91
ų
c/a Ratio
0.5874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0171
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.728
Family
Ti-based Alloy
Matrix Element
Ti · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094398
Reference Citation
The crystal structure and related material properties of Mg3Ti4 were obtained from the Materials Project database (MP-ID: mp-1094398, 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_Mg3Ti4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04319235
_cell_length_b 8.04319235
_cell_length_c 4.72445300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ti4
_chemical_formula_sum 'Mg6 Ti8'
_cell_volume 264.69093093
_cell_formula_units_Z 2
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
Mg Mg0 1 0.75273200 0.80389100 0.25000000 1.0
Mg Mg1 1 0.24726800 0.19610900 0.75000000 1.0
Mg Mg2 1 0.94884100 0.75273200 0.75000000 1.0
Mg Mg3 1 0.19610900 0.94884100 0.25000000 1.0
Mg Mg4 1 0.80389100 0.05115900 0.75000000 1.0
Mg Mg5 1 0.05115900 0.24726800 0.25000000 1.0
Ti Ti6 1 0.51429400 0.61931800 0.75000000 1.0
Ti Ti7 1 0.48570600 0.38068200 0.25000000 1.0
Ti Ti8 1 0.66666700 0.33333300 0.75000000 1.0
Ti Ti9 1 0.89497600 0.51429400 0.25000000 1.0
Ti Ti10 1 0.38068200 0.89497600 0.75000000 1.0
Ti Ti11 1 0.61931800 0.10502400 0.25000000 1.0
Ti Ti12 1 0.10502400 0.48570600 0.75000000 1.0
Ti Ti13 1 0.33333300 0.66666700 0.25000000 1.0
