MgGa3

传统材料 TRA

MP-ID: mp-1094971 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MgGa3

MP-ID

mp-1094971

Elements

Sites

Density

4.8943

g/cm³

Volume

79.21

Å³

Cell a

3.2123

Cell b

3.2123

Cell c

8.8641

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 22)

2θ	d (Å)	I	hkl
9.98	8.8641	24.4	(0,0,0,1)
20.03	4.4321	4.1	(0,0,0,2)
32.18	2.7819	9.8	(1,-1,0,0)
32.18	2.7819	19.6	(1,0,-1,0)
33.77	2.6543	6.2	(1,0,-1,1)
38.20	2.3562	100.0	(1,0,-1,2)
40.72	2.2160	18.1	(0,0,0,4)
44.74	2.0254	4.9	(1,0,-1,3)
52.82	1.7333	13.7	(1,0,-1,4)
57.37	1.6061	19.5	(2,-1,-1,0)
58.39	1.5804	1.2	(2,-1,-1,1)
67.32	1.3910	1.1	(2,-2,0,0)
67.32	1.3910	2.2	(2,0,-2,0)
71.03	1.3271	5.0	(2,-2,0,2)
71.03	1.3271	10.1	(2,0,-2,2)
72.43	1.3048	4.6	(1,-1,0,6)
72.43	1.3048	9.2	(1,0,-1,6)
72.71	1.3005	12.2	(2,-1,-1,4)
72.71	1.3005	6.1	(1,1,-2,4)
81.74	1.1781	1.2	(2,-2,0,4)
81.74	1.1781	2.4	(2,0,-2,4)
88.18	1.1080	1.7	(0,0,0,8)

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Energy Properties

Formation Energy/atom

-0.00183

eV/atom

Energy/atom

-2.68052

eV/atom

Energy above Hull

0.0994

eV/atom

Uncorrected Energy

-2.6805

eV/atom

Volume/atom

19.80

Å³

c/a Ratio

2.7594

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Binary Alloy

Matrix Element

Ga · 0.750

Related Tasks

Related computation task IDs (1)

aaaddgqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094971

Reference Citation

The crystal structure and related material properties of MgGa3 were obtained from the Materials Project database (MP-ID: mp-1094971, 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_MgGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21228439
_cell_length_b   3.21228439
_cell_length_c   8.86409700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGa3
_chemical_formula_sum   'Mg1 Ga3'
_cell_volume   79.21238164
_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  0.50000000  1.0
  Ga  Ga1  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga2  1  0.66666700  0.33333300  0.75685900  1.0
  Ga  Ga3  1  0.66666700  0.33333300  0.24314100  1.0

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