Basic Information
Formula
Mg3Co
MP-ID
mp-978276
Elements
2
Sites
4
Density
3.1767
g/cm³
Volume
68.92
ų
Cell a
4.6021
Å
Cell b
4.6021
Å
Cell c
4.6021
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.68 | 3.7576 | 17.5 | (1,1,1) |
| 27.41 | 3.2542 | 9.1 | (1,1,0) |
| 39.15 | 2.3011 | 100.0 | (2,1,1) |
| 46.26 | 1.9623 | 8.1 | (2,2,1) |
| 48.45 | 1.8788 | 2.3 | (2,2,2) |
| 56.56 | 1.6271 | 16.0 | (2,2,0) |
| 62.17 | 1.4931 | 3.0 | (3,2,2) |
| 63.97 | 1.4553 | 2.8 | (3,2,1) |
| 70.94 | 1.3285 | 30.8 | (3,3,2) |
| 75.97 | 1.2525 | 2.1 | (3,3,3) |
| 84.14 | 1.1505 | 9.3 | (4,2,2) |
| 88.98 | 1.1001 | 2.2 | (4,3,2) |
Energy Properties
Formation Energy/atom
0.17576
eV/atom
Energy/atom
-6.25978
eV/atom
Energy above Hull
0.1758
eV/atom
Uncorrected Energy
-2.8140
eV/atom
Volume/atom
17.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2936
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004260
μB/ų
Elastic Properties
KVRH
59.866
GPa
GVRH
25.887
GPa
Young's Modulus E
67.877
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.313
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.591
Lame λ
42.608
GPa
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
A
Score
0.769
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-978276
Reference Citation
The crystal structure and related material properties of Mg3Co were obtained from the Materials Project database (MP-ID: mp-978276, 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_Mg3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60210266
_cell_length_b 4.60210266
_cell_length_c 4.60210266
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Co
_chemical_formula_sum 'Mg3 Co1'
_cell_volume 68.92137128
_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 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
