MgGa2

传统材料 TRA

MP-ID: mp-1094629 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MgGa2

MP-ID

mp-1094629

Elements

Sites

Density

4.8970

g/cm³

Volume

111.05

Å³

Cell a

5.1649

Cell b

5.1649

Cell c

4.8071

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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 24)

2θ	d (Å)	I	hkl
18.46	4.8071	11.2	(0,0,0,1)
19.85	4.4729	6.8	(1,0,-1,0)
27.23	3.2746	4.6	(1,0,-1,1)
27.23	3.2746	2.3	(1,-1,0,1)
34.74	2.5824	9.6	(1,1,-2,0)
34.74	2.5824	19.2	(2,-1,-1,0)
37.42	2.4035	25.5	(0,0,0,2)
39.62	2.2749	100.0	(2,-1,-1,1)
42.71	2.1172	1.9	(1,0,-1,2)
44.69	2.0278	1.1	(2,0,-2,1)
51.97	1.7594	17.8	(2,-1,-1,2)
62.27	1.4910	10.9	(3,0,-3,0)
62.27	1.4910	5.5	(3,-3,0,0)
65.55	1.4241	1.5	(3,0,-3,1)
68.97	1.3616	6.1	(1,1,-2,3)
68.97	1.3616	12.2	(2,-1,-1,3)
73.32	1.2912	1.0	(2,2,-4,0)
73.32	1.2912	2.0	(4,-2,-2,0)
74.96	1.2670	12.4	(3,0,-3,2)
74.96	1.2670	6.2	(3,-3,0,2)
76.37	1.2470	4.5	(2,2,-4,1)
76.37	1.2470	9.0	(4,-2,-2,1)
79.81	1.2018	2.6	(0,0,0,4)
85.34	1.1375	1.4	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.06842

eV/atom

Energy/atom

-2.63064

eV/atom

Energy above Hull

0.0512

eV/atom

Uncorrected Energy

-9.0040

eV/atom

Volume/atom

18.51

Å³

c/a Ratio

0.9307

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

Ga · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.668

Family

Binary Alloy

Matrix Element

Ga · 0.667

Related Tasks

Related computation task IDs (1)

aaaemebl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094629

Reference Citation

The crystal structure and related material properties of MgGa2 were obtained from the Materials Project database (MP-ID: mp-1094629, 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_MgGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16488626
_cell_length_b   5.16488626
_cell_length_c   4.80704642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGa2
_chemical_formula_sum   'Mg2 Ga4'
_cell_volume   111.05306334
_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  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga2  1  0.00000000  0.66557128  0.00000000  1.0
  Ga  Ga3  1  0.66557128  0.00000000  -0.00000000  1.0
  Ga  Ga4  1  0.33442872  0.33442872  -0.00000000  1.0
  Ga  Ga5  1  0.00000000  0.00000000  0.50000000  1.0

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