Mg3Co

传统材料 TRA

MP-ID: mp-1016228 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Co

MP-ID

mp-1016228

Elements

Sites

Density

3.1048

g/cm³

Volume

70.52

Å³

Cell a

3.0455

Cell b

4.6024

Cell c

5.0309

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.63	5.0309	24.2	(0,0,1)
19.29	4.6024	14.8	(0,1,0)
26.24	3.3958	10.3	(0,1,1)
29.33	3.0455	5.3	(1,0,0)
34.42	2.6053	30.7	(1,0,1)
35.34	2.5398	6.3	(1,1,0)
35.69	2.5155	12.9	(0,0,2)
39.15	2.3012	34.6	(0,2,0)
39.76	2.2673	100.0	(1,1,1)
40.88	2.2073	46.6	(0,1,2)
43.23	2.0927	4.6	(0,2,1)
46.84	1.9394	1.6	(1,0,2)
49.66	1.8360	2.2	(1,2,0)
51.11	1.7872	6.7	(1,1,2)
53.10	1.7247	16.6	(1,2,1)
54.01	1.6979	7.3	(0,2,2)
58.59	1.5756	1.9	(0,1,3)
60.83	1.5228	8.8	(2,0,0)
62.64	1.4830	1.2	(1,2,2)
63.31	1.4690	14.7	(1,0,3)
63.87	1.4575	1.3	(2,0,1)
66.85	1.3994	2.0	(1,1,3)
67.40	1.3895	1.2	(2,1,1)
71.35	1.3220	15.8	(1,3,1)

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Energy Properties

Formation Energy/atom

0.22626

eV/atom

Energy/atom

-6.20927

eV/atom

Energy above Hull

0.2263

eV/atom

Uncorrected Energy

-2.7635

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.6519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1103

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015740

μB/Å³

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

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.736

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvkc aaacfvpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016228

Reference Citation

The crystal structure and related material properties of Mg3Co were obtained from the Materials Project database (MP-ID: mp-1016228, 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   3.04549300
_cell_length_b   4.60240500
_cell_length_c   5.03091900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Co
_chemical_formula_sum   'Mg3 Co1'
_cell_volume   70.51634007
_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  0.00000000  0.00000000  0.66995900  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.31536000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.85242900  1.0
  Co  Co3  1  0.50000000  0.00000000  0.16225100  1.0

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