Mg3Co

传统材料 TRA 弹性数据 ELA

MP-ID: mp-978276 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg3Co

MP-ID

mp-978276

Elements

Sites

Density

3.1767

g/cm³

Volume

68.92

Å³

Cell a

4.6021

Cell b

4.6021

Cell c

4.6021

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004260

μB/Å³

Elastic Properties

K_VRH

59.866

GPa

G_VRH

25.887

GPa

Young's Modulus E

67.877

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.313

Vickers Hardness Est.

2.031

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

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.5910

Homogeneous Poisson ν

0.3110

Debye Temperature

368.0

Sound Velocity

3,193.1

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (1)

aaadylmd

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

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