Basic Information
Formula
Mg6TiCo
MP-ID
mp-1022027
Elements
3
Sites
16
Density
2.6789
g/cm³
Volume
313.19
ų
Cell a
4.7166
Å
Cell b
6.0367
Å
Cell c
10.9997
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 |
|---|---|---|---|
| 16.12 | 5.4998 | 21.7 | (0,0,2) |
| 16.75 | 5.2921 | 43.1 | (0,1,1) |
| 24.87 | 3.5803 | 4.0 | (1,0,2) |
| 25.29 | 3.5211 | 1.8 | (1,1,1) |
| 28.48 | 3.1338 | 7.8 | (0,1,3) |
| 29.60 | 3.0184 | 4.8 | (0,2,0) |
| 32.56 | 2.7499 | 2.2 | (0,0,4) |
| 33.88 | 2.6461 | 52.4 | (0,2,2) |
| 34.36 | 2.6102 | 6.7 | (1,1,3) |
| 37.87 | 2.3756 | 81.8 | (1,0,4) |
| 38.16 | 2.3583 | 46.9 | (2,0,0) |
| 39.03 | 2.3077 | 100.0 | (1,2,2) |
| 41.67 | 2.1675 | 3.6 | (2,0,2) |
| 41.94 | 2.1541 | 7.6 | (2,1,1) |
| 43.80 | 2.0670 | 1.3 | (0,1,5) |
| 44.57 | 2.0328 | 2.2 | (0,2,4) |
| 45.84 | 1.9794 | 1.8 | (0,3,1) |
| 48.06 | 1.8932 | 9.5 | (1,1,5) |
| 48.30 | 1.8844 | 3.3 | (2,1,3) |
| 48.78 | 1.8668 | 5.2 | (1,2,4) |
| 49.02 | 1.8583 | 2.1 | (2,2,0) |
| 49.97 | 1.8252 | 1.2 | (1,3,1) |
| 51.02 | 1.7902 | 1.2 | (2,0,4) |
| 51.83 | 1.7641 | 3.1 | (0,3,3) |
Energy Properties
Formation Energy/atom
0.16901
eV/atom
Energy/atom
-2.93246
eV/atom
Energy above Hull
0.2660
eV/atom
Uncorrected Energy
-2.9325
eV/atom
Volume/atom
19.57
ų
c/a Ratio
2.3321
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2303
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000740
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
0.651
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-1022027
Reference Citation
The crystal structure and related material properties of Mg6TiCo were obtained from the Materials Project database (MP-ID: mp-1022027, 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_Mg6TiCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71660500
_cell_length_b 6.03673800
_cell_length_c 10.99967900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiCo
_chemical_formula_sum 'Mg12 Ti2 Co2'
_cell_volume 313.19285518
_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 0.00000000 0.23996700 0.58408600 1.0
Mg Mg1 1 0.00000000 0.76003300 0.58408600 1.0
Mg Mg2 1 0.00000000 0.50000000 0.82897100 1.0
Mg Mg3 1 0.50000000 0.76043500 0.92164600 1.0
Mg Mg4 1 0.50000000 0.23956500 0.92164600 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66699900 1.0
Mg Mg6 1 0.00000000 0.73996700 0.08408600 1.0
Mg Mg7 1 0.00000000 0.26003300 0.08408600 1.0
Mg Mg8 1 0.00000000 0.00000000 0.32897100 1.0
Mg Mg9 1 0.50000000 0.26043500 0.42164600 1.0
Mg Mg10 1 0.50000000 0.73956500 0.42164600 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16699900 1.0
Ti Ti12 1 0.50000000 0.00000000 0.69253400 1.0
Ti Ti13 1 0.50000000 0.50000000 0.19253400 1.0
Co Co14 1 0.00000000 0.00000000 0.80003400 1.0
Co Co15 1 0.00000000 0.50000000 0.30003400 1.0
