Mg3Ga

传统材料 TRA

MP-ID: mp-1094652 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mg3Ga

MP-ID

mp-1094652

Elements

Sites

Density

2.9829

g/cm³

Volume

158.81

Å³

Cell a

6.1074

Cell b

6.1074

Cell c

4.9163

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

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 24)

2θ	d (Å)	I	hkl
16.76	5.2891	15.1	(1,0,-1,0)
24.72	3.6010	30.6	(1,0,-1,1)
29.25	3.0537	14.2	(2,-1,-1,0)
33.90	2.6446	24.1	(2,0,-2,0)
36.55	2.4582	26.1	(0,0,0,2)
38.66	2.3290	100.0	(2,0,-2,1)
40.47	2.2292	1.1	(1,-1,0,2)
40.47	2.2292	2.3	(1,0,-1,2)
45.37	1.9991	1.0	(3,-1,-2,0)
47.48	1.9148	7.4	(2,-1,-1,2)
49.20	1.8519	11.0	(3,-1,-2,1)
50.70	1.8005	5.0	(2,-2,0,2)
50.70	1.8005	9.9	(2,0,-2,2)
51.86	1.7630	2.8	(3,0,-3,0)
59.01	1.5654	2.7	(1,0,-1,3)
59.61	1.5510	1.4	(3,-1,-2,2)
60.65	1.5268	16.9	(4,-2,-2,0)
65.11	1.4327	2.8	(3,0,-3,2)
66.52	1.4057	2.5	(4,-1,-3,1)
66.52	1.4057	1.3	(3,1,-4,1)
67.20	1.3930	18.3	(2,0,-2,3)
71.33	1.3223	2.5	(4,0,-4,0)
72.94	1.2970	12.6	(4,-2,-2,2)
72.94	1.2970	6.3	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.05912

eV/atom

Energy/atom

-2.03899

eV/atom

Energy above Hull

0.0347

eV/atom

Uncorrected Energy

-6.0716

eV/atom

Volume/atom

19.85

Å³

c/a Ratio

0.8050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.863

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaelukv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094652

Reference Citation

The crystal structure and related material properties of Mg3Ga were obtained from the Materials Project database (MP-ID: mp-1094652, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10735260
_cell_length_b   6.10735260
_cell_length_c   4.91633686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ga
_chemical_formula_sum   'Mg6 Ga2'
_cell_volume   158.81014431
_cell_formula_units_Z   2
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  0.66062792  0.83031446  0.75000000  1.0
  Mg  Mg1  1  0.16968554  0.33937208  0.75000000  1.0
  Mg  Mg2  1  0.16968554  0.83031446  0.75000000  1.0
  Mg  Mg3  1  0.83031446  0.66062792  0.25000000  1.0
  Mg  Mg4  1  0.83031446  0.16968554  0.25000000  1.0
  Mg  Mg5  1  0.33937208  0.16968554  0.25000000  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.75000000  1.0
  Ga  Ga7  1  0.33333300  0.66666700  0.25000000  1.0

Get direct link