Basic Information
Formula
MgCo2
MP-ID
mp-864931
Elements
2
Sites
12
Density
6.0031
g/cm³
Volume
157.31
ų
Cell a
4.8072
Å
Cell b
4.8072
Å
Cell c
7.8604
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.34 | 4.1632 | 53.0 | (1,-1,0,0) |
| 21.34 | 4.1631 | 53.1 | (0,1,-1,0) |
| 21.34 | 4.1630 | 53.2 | (1,0,-1,0) |
| 22.62 | 3.9302 | 87.5 | (0,0,0,2) |
| 24.19 | 3.6790 | 15.0 | (1,-1,0,1) |
| 24.19 | 3.6790 | 15.0 | (1,-1,0,-1) |
| 24.19 | 3.6790 | 15.0 | (0,1,-1,-1) |
| 24.19 | 3.6789 | 15.0 | (0,1,-1,1) |
| 24.19 | 3.6789 | 15.0 | (1,0,-1,-1) |
| 24.19 | 3.6789 | 15.0 | (1,0,-1,1) |
| 31.30 | 2.8579 | 1.4 | (1,-1,0,2) |
| 31.30 | 2.8579 | 1.4 | (1,-1,0,-2) |
| 31.30 | 2.8579 | 1.4 | (0,1,-1,-2) |
| 31.30 | 2.8578 | 1.4 | (0,1,-1,2) |
| 31.30 | 2.8578 | 1.4 | (1,0,-1,-2) |
| 31.30 | 2.8578 | 1.4 | (1,0,-1,2) |
| 37.41 | 2.4036 | 8.1 | (1,-2,1,0) |
| 37.42 | 2.4036 | 8.1 | (2,-1,-1,0) |
| 37.42 | 2.4035 | 8.1 | (1,1,-2,0) |
| 40.69 | 2.2175 | 22.3 | (1,-1,0,3) |
| 40.69 | 2.2175 | 22.3 | (1,-1,0,-3) |
| 40.69 | 2.2175 | 22.3 | (0,1,-1,-3) |
| 40.69 | 2.2175 | 22.3 | (1,0,-1,-3) |
| 40.69 | 2.2175 | 22.3 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
0.01808
eV/atom
Energy/atom
-10.19451
eV/atom
Energy above Hull
0.0181
eV/atom
Uncorrected Energy
-10.1945
eV/atom
Volume/atom
13.11
ų
c/a Ratio
1.6351
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.5033
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.079480
μB/ų
Elastic Properties
KVRH
111.473
GPa
GVRH
52.910
GPa
Young's Modulus E
137.047
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.107
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.104
Lame λ
76.200
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.856
Family
Co-based Alloy
Matrix Element
Co · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864931
Reference Citation
The crystal structure and related material properties of MgCo2 were obtained from the Materials Project database (MP-ID: mp-864931, 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_MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80715459
_cell_length_b 4.80719388
_cell_length_c 7.86034796
_cell_angle_alpha 90.00024743
_cell_angle_beta 89.99994934
_cell_angle_gamma 120.00181776
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2
_chemical_formula_sum 'Mg4 Co8'
_cell_volume 157.30559687
_cell_formula_units_Z 4
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 0.33332936 0.66664160 0.06156864 1.0
Mg Mg1 1 0.33337862 0.66667936 0.43840857 1.0
Mg Mg2 1 0.66666358 0.33335630 0.56155105 1.0
Mg Mg3 1 0.66661744 0.33331967 0.93847984 1.0
Co Co4 1 0.99997035 0.99998079 0.00001758 1.0
Co Co5 1 0.33936241 0.16959126 0.24999198 1.0
Co Co6 1 0.83049167 0.16957424 0.24999568 1.0
Co Co7 1 0.83047678 0.66070784 0.24999670 1.0
Co Co8 1 0.00003895 0.00003366 0.49997973 1.0
Co Co9 1 0.16951025 0.33927440 0.75000298 1.0
Co Co10 1 0.16949937 0.83041977 0.75000138 1.0
Co Co11 1 0.66066822 0.83042111 0.75000485 1.0
