Basic Information
Formula
Mg6TiFe
MP-ID
mp-1022457
Elements
3
Sites
16
Density
2.7821
g/cm³
Volume
297.89
ų
Cell a
4.8138
Å
Cell b
5.7235
Å
Cell c
10.8118
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 16.40 | 5.4059 | 23.6 | (0,0,2) |
| 17.53 | 5.0584 | 1.9 | (0,1,1) |
| 18.43 | 4.8138 | 12.9 | (1,0,0) |
| 24.77 | 3.5951 | 8.5 | (1,0,2) |
| 31.26 | 2.8618 | 3.4 | (0,2,0) |
| 33.14 | 2.7029 | 10.5 | (0,0,4) |
| 35.49 | 2.5292 | 37.0 | (0,2,2) |
| 36.53 | 2.4599 | 4.3 | (1,2,0) |
| 37.36 | 2.4069 | 45.4 | (2,0,0) |
| 38.19 | 2.3568 | 73.3 | (1,0,4) |
| 40.28 | 2.2390 | 100.0 | (1,2,2) |
| 41.05 | 2.1988 | 4.2 | (2,0,2) |
| 46.20 | 1.9650 | 1.3 | (0,2,4) |
| 49.48 | 1.8420 | 1.6 | (2,2,0) |
| 50.14 | 1.8193 | 5.2 | (1,2,4) |
| 50.79 | 1.7975 | 5.8 | (2,0,4) |
| 52.48 | 1.7436 | 22.5 | (2,2,2) |
| 54.36 | 1.6876 | 2.2 | (1,0,6) |
| 60.74 | 1.5249 | 18.0 | (0,2,6) |
| 64.06 | 1.4537 | 3.4 | (1,2,6) |
| 65.20 | 1.4309 | 7.9 | (0,4,0) |
| 67.94 | 1.3798 | 12.0 | (3,0,4) |
| 69.36 | 1.3549 | 17.9 | (3,2,2) |
| 69.56 | 1.3515 | 3.4 | (0,0,8) |
Energy Properties
Formation Energy/atom
0.24718
eV/atom
Energy/atom
-3.02136
eV/atom
Energy above Hull
0.3524
eV/atom
Uncorrected Energy
-3.0214
eV/atom
Volume/atom
18.62
ų
c/a Ratio
2.2460
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1304
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.003790
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022457
Reference Citation
The crystal structure and related material properties of Mg6TiFe were obtained from the Materials Project database (MP-ID: mp-1022457, 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_Mg6TiFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81383200
_cell_length_b 5.72350300
_cell_length_c 10.81177300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiFe
_chemical_formula_sum 'Mg12 Ti2 Fe2'
_cell_volume 297.88577393
_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 0.50000000 0.25082200 0.42383600 1.0
Mg Mg1 1 0.50000000 0.74917800 0.42383600 1.0
Mg Mg2 1 0.00000000 0.75478100 0.08483400 1.0
Mg Mg3 1 0.00000000 0.24521900 0.08483400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.31243200 1.0
Mg Mg5 1 0.00000000 0.50000000 0.32474300 1.0
Mg Mg6 1 0.50000000 0.75082200 0.92383600 1.0
Mg Mg7 1 0.50000000 0.24917800 0.92383600 1.0
Mg Mg8 1 0.00000000 0.25478100 0.58483400 1.0
Mg Mg9 1 0.00000000 0.74521900 0.58483400 1.0
Mg Mg10 1 0.00000000 0.50000000 0.81243200 1.0
Mg Mg11 1 0.00000000 0.00000000 0.82474300 1.0
Ti Ti12 1 0.50000000 0.50000000 0.17469600 1.0
Ti Ti13 1 0.50000000 0.00000000 0.67469600 1.0
Fe Fe14 1 0.50000000 0.00000000 0.17078500 1.0
Fe Fe15 1 0.50000000 0.50000000 0.67078500 1.0
