Basic Information
Formula
Mg6CoSi
MP-ID
mp-1022054
Elements
3
Sites
16
Density
2.5884
g/cm³
Volume
298.76
ų
Cell a
4.5900
Å
Cell b
6.2002
Å
Cell c
10.4978
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 |
|---|---|---|---|
| 16.61 | 5.3386 | 24.4 | (0,1,1) |
| 16.89 | 5.2489 | 15.5 | (0,0,2) |
| 19.34 | 4.5900 | 3.9 | (1,0,0) |
| 25.59 | 3.4805 | 7.0 | (1,1,1) |
| 25.78 | 3.4552 | 3.1 | (1,0,2) |
| 28.80 | 3.1001 | 2.4 | (0,2,0) |
| 29.31 | 3.0474 | 4.6 | (0,1,3) |
| 33.57 | 2.6693 | 31.2 | (0,2,2) |
| 34.16 | 2.6245 | 9.6 | (0,0,4) |
| 34.93 | 2.5690 | 1.8 | (1,2,0) |
| 35.35 | 2.5388 | 4.0 | (1,1,3) |
| 39.04 | 2.3075 | 100.0 | (1,2,2) |
| 39.26 | 2.2950 | 35.5 | (2,0,0) |
| 39.56 | 2.2783 | 49.3 | (1,0,4) |
| 42.89 | 2.1084 | 3.9 | (2,1,1) |
| 43.01 | 2.1028 | 2.6 | (2,0,2) |
| 45.27 | 2.0031 | 2.4 | (0,2,4) |
| 45.62 | 1.9886 | 1.1 | (0,1,5) |
| 49.12 | 1.8549 | 2.5 | (1,3,1) |
| 49.66 | 1.8359 | 4.3 | (1,2,4) |
| 49.73 | 1.8333 | 2.0 | (2,1,3) |
| 49.98 | 1.8247 | 5.8 | (1,1,5) |
| 51.34 | 1.7795 | 2.7 | (0,3,3) |
| 52.59 | 1.7402 | 16.3 | (2,2,2) |
Energy Properties
Formation Energy/atom
0.14089
eV/atom
Energy/atom
-2.65181
eV/atom
Energy above Hull
0.2829
eV/atom
Uncorrected Energy
-2.6607
eV/atom
Volume/atom
18.67
ų
c/a Ratio
2.2871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0055
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.125
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.640
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-1022054
Reference Citation
The crystal structure and related material properties of Mg6CoSi were obtained from the Materials Project database (MP-ID: mp-1022054, 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_Mg6CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58998200
_cell_length_b 6.20022100
_cell_length_c 10.49781900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoSi
_chemical_formula_sum 'Mg12 Co2 Si2'
_cell_volume 298.75641039
_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 0.26235300 0.09412600 1.0
Mg Mg1 1 0.00000000 0.73764700 0.09412600 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83709100 1.0
Mg Mg3 1 0.50000000 0.23337400 0.90694700 1.0
Mg Mg4 1 0.50000000 0.76662600 0.90694700 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66527200 1.0
Mg Mg6 1 0.00000000 0.76235300 0.59412600 1.0
Mg Mg7 1 0.00000000 0.23764700 0.59412600 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33709100 1.0
Mg Mg9 1 0.50000000 0.73337400 0.40694700 1.0
Mg Mg10 1 0.50000000 0.26662600 0.40694700 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16527200 1.0
Co Co12 1 0.00000000 0.50000000 0.31039800 1.0
Co Co13 1 0.00000000 0.00000000 0.81039800 1.0
Si Si14 1 0.50000000 0.50000000 0.18509200 1.0
Si Si15 1 0.50000000 0.00000000 0.68509200 1.0
