Mg5Ga

传统材料 TRA

MP-ID: mp-1094606 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Mg5Ga

MP-ID

mp-1094606

Elements

Sites

Density

2.4991

g/cm³

Volume

127.07

Å³

Cell a

5.4599

Cell b

5.4599

Cell c

4.9221

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
18.02	4.9221	7.5	(0,0,0,1)
18.77	4.7285	23.6	(1,0,-1,0)
26.13	3.4099	16.6	(1,0,-1,1)
32.81	2.7300	28.1	(2,-1,-1,0)
36.51	2.4610	23.9	(0,0,0,2)
37.68	2.3874	100.0	(2,-1,-1,1)
38.06	2.3642	2.8	(2,0,-2,0)
41.36	2.1831	6.4	(1,0,-1,2)
42.41	2.1311	2.2	(0,2,-2,1)
42.41	2.1311	4.4	(2,0,-2,1)
49.89	1.8279	16.7	(2,-1,-1,2)
51.11	1.7872	1.4	(2,1,-3,0)
51.11	1.7872	1.4	(3,-1,-2,0)
53.77	1.7050	2.0	(2,0,-2,2)
54.63	1.6799	1.8	(2,1,-3,1)
54.63	1.6799	3.6	(3,-1,-2,1)
58.57	1.5762	17.1	(3,0,-3,0)
59.65	1.5500	1.6	(1,0,-1,3)
61.81	1.5011	1.2	(3,0,-3,1)
64.43	1.4461	1.9	(3,-1,-2,2)
66.49	1.4063	17.6	(2,-1,-1,3)
68.77	1.3650	1.0	(2,2,-4,0)
68.77	1.3650	2.0	(4,-2,-2,0)
69.77	1.3479	1.4	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.00561

eV/atom

Energy/atom

-1.86901

eV/atom

Energy above Hull

0.0569

eV/atom

Uncorrected Energy

-5.4028

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

0.9015

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 · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.839

Family

Mg-based Alloy

Matrix Element

Mg · 0.833

Related Tasks

Related computation task IDs (1)

aaaemaoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094606

Reference Citation

The crystal structure and related material properties of Mg5Ga were obtained from the Materials Project database (MP-ID: mp-1094606, 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_Mg5Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45993882
_cell_length_b   5.45993911
_cell_length_c   4.92208146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ga
_chemical_formula_sum   'Mg5 Ga1'
_cell_volume   127.07351381
_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  0.67738103  -0.00000000  0.50000000  1.0
  Mg  Mg1  1  -0.00000000  0.67738103  0.50000000  1.0
  Mg  Mg2  1  0.32261897  0.32261897  0.50000000  1.0
  Mg  Mg3  1  0.33333300  0.66666700  -0.00000000  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.00000000  1.0
  Ga  Ga5  1  -0.00000000  0.00000000  0.00000000  1.0

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