Mg7Ga

传统材料 TRA

MP-ID: mp-1016252 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg7Ga

MP-ID

mp-1016252

Elements

Sites

Density

2.3288

g/cm³

Volume

171.03

Å³

Cell a

6.2575

Cell b

6.2575

Cell c

5.0436

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 24)

2θ	d (Å)	I	hkl
16.36	5.4192	18.5	(1,0,-1,0)
17.58	5.0436	5.1	(0,0,0,1)
24.10	3.6920	14.3	(1,0,-1,1)
28.53	3.1288	4.9	(2,-1,-1,0)
33.06	2.7096	26.3	(2,0,-2,0)
33.71	2.6587	6.3	(2,-1,-1,1)
35.60	2.5218	25.8	(0,0,0,2)
37.69	2.3869	100.0	(2,0,-2,1)
39.41	2.2864	4.3	(1,0,-1,2)
44.22	2.0483	2.8	(3,-1,-2,0)
46.24	1.9634	2.6	(2,-1,-1,2)
47.94	1.8977	5.0	(3,-1,-2,1)
49.37	1.8460	16.4	(2,0,-2,2)
53.91	1.7006	1.1	(3,0,-3,1)
57.39	1.6057	1.3	(1,0,-1,3)
58.01	1.5899	1.6	(3,-1,-2,2)
59.05	1.5644	5.6	(2,2,-4,0)
59.05	1.5644	11.2	(4,-2,-2,0)
61.72	1.5030	1.1	(4,-1,-3,0)
62.12	1.4942	1.1	(4,-2,-2,1)
62.74	1.4810	1.0	(2,-1,-1,3)
64.72	1.4404	1.8	(4,-1,-3,1)
65.32	1.4286	18.6	(2,0,-2,3)
69.37	1.3548	2.8	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.00162

eV/atom

Energy/atom

-1.80679

eV/atom

Energy above Hull

0.0453

eV/atom

Uncorrected Energy

-5.0932

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

0.8060

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 · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.832

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvpx aaaembox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016252

Reference Citation

The crystal structure and related material properties of Mg7Ga were obtained from the Materials Project database (MP-ID: mp-1016252, 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_Mg7Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25753820
_cell_length_b   6.25753820
_cell_length_c   5.04361365
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999912
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Ga
_chemical_formula_sum   'Mg7 Ga1'
_cell_volume   171.03282358
_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  0.83346079  0.66692058  0.00000000  1.0
  Mg  Mg1  1  0.33307942  0.16653921  0.00000000  1.0
  Mg  Mg2  1  0.83346079  0.16653921  -0.00000000  1.0
  Mg  Mg3  1  0.49867874  0.50132126  0.50000000  1.0
  Mg  Mg4  1  0.00264353  0.50132126  0.50000000  1.0
  Mg  Mg5  1  0.49867874  0.99735647  0.50000000  1.0
  Mg  Mg6  1  0.00000000  -0.00000000  0.50000000  1.0
  Ga  Ga7  1  0.33333300  0.66666700  0.00000000  1.0

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