Basic Information
Formula
Mg6CoC
MP-ID
mp-1022051
Elements
3
Sites
8
Density
2.5242
g/cm³
Volume
142.61
ų
Cell a
6.4621
Å
Cell b
6.4621
Å
Cell c
3.5775
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
107.33
°
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 |
|---|---|---|---|
| 14.36 | 6.1687 | 75.9 | (1,0,0) |
| 17.03 | 5.2057 | 9.5 | (1,-1,0) |
| 23.23 | 3.8288 | 15.8 | (1,1,0) |
| 24.89 | 3.5775 | 9.0 | (0,0,1) |
| 28.23 | 3.1610 | 23.2 | (2,-1,0) |
| 28.95 | 3.0844 | 13.4 | (2,0,0) |
| 30.32 | 2.9484 | 31.4 | (1,-1,1) |
| 34.31 | 2.6140 | 8.9 | (1,1,1) |
| 34.46 | 2.6029 | 14.1 | (2,-2,0) |
| 36.24 | 2.4791 | 34.1 | (2,1,0) |
| 37.99 | 2.3688 | 77.7 | (2,-1,1) |
| 38.54 | 2.3360 | 100.0 | (2,0,1) |
| 41.97 | 2.1526 | 13.1 | (3,-1,0) |
| 42.97 | 2.1047 | 5.1 | (2,-2,1) |
| 44.04 | 2.0562 | 14.1 | (3,0,0) |
| 44.46 | 2.0377 | 28.2 | (2,1,1) |
| 45.12 | 2.0093 | 7.3 | (3,-2,0) |
| 47.49 | 1.9144 | 6.0 | (2,2,0) |
| 49.41 | 1.8444 | 6.7 | (3,-1,1) |
| 50.82 | 1.7967 | 2.4 | (3,1,0) |
| 51.06 | 1.7887 | 23.8 | (0,0,2) |
| 52.21 | 1.7519 | 19.8 | (3,-2,1) |
| 52.75 | 1.7352 | 5.9 | (3,-3,0) |
| 53.33 | 1.7180 | 4.8 | (1,0,2) |
Energy Properties
Formation Energy/atom
0.37735
eV/atom
Energy/atom
-5.64731
eV/atom
Energy above Hull
0.3774
eV/atom
Uncorrected Energy
-2.8795
eV/atom
Volume/atom
17.83
ų
c/a Ratio
0.5536
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7846
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005500
μB/ų
Elastic Properties
KVRH
46.621
GPa
GVRH
21.126
GPa
Young's Modulus E
55.061
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.207
Vickers Hardness Est.
1.719
GPa
Ductility
Brittle
Anisotropy
2.182
Lame λ
32.537
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1820
Homogeneous Poisson ν
0.3030
Debye Temperature
368.3
K
Sound Velocity
3,232.7
m/s
Homogeneity
0.3030
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022051
Reference Citation
The crystal structure and related material properties of Mg6CoC were obtained from the Materials Project database (MP-ID: mp-1022051, 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_Mg6CoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46210048
_cell_length_b 6.46210048
_cell_length_c 3.57745700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.33165779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoC
_chemical_formula_sum 'Mg6 Co1 C1'
_cell_volume 142.60724898
_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
Mg Mg0 1 0.78530900 0.56814100 0.00000000 1.0
Mg Mg1 1 0.43185900 0.21469100 0.00000000 1.0
Mg Mg2 1 0.34976600 0.65023400 0.00000000 1.0
Mg Mg3 1 0.65921900 0.97712100 0.50000000 1.0
Mg Mg4 1 0.02287900 0.34078100 0.50000000 1.0
Mg Mg5 1 0.12575500 0.87424500 0.50000000 1.0
Co Co6 1 0.96427000 0.03573000 0.00000000 1.0
C C7 1 0.66094200 0.33905800 0.50000000 1.0
