LiMg7

传统材料 TRA

MP-ID: mp-1016274 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg7

MP-ID

mp-1016274

Elements

Sites

Density

1.6712

g/cm³

Volume

175.95

Å³

Cell a

6.3062

Cell b

6.3062

Cell c

5.1087

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
16.23	5.4613	6.5	(1,0,-1,0)
16.23	5.4613	3.3	(1,-1,0,0)
17.36	5.1087	3.0	(0,0,0,1)
23.85	3.7308	8.8	(1,0,-1,1)
28.30	3.1531	1.8	(2,-1,-1,0)
32.80	2.7307	37.2	(2,0,-2,0)
33.39	2.6832	3.4	(2,-1,-1,1)
35.13	2.5544	39.5	(0,0,0,2)
37.34	2.4082	100.0	(2,0,-2,1)
37.34	2.4082	50.0	(2,-2,0,1)
38.92	2.3138	2.0	(1,0,-1,2)
43.86	2.0642	1.2	(3,-1,-2,0)
47.51	1.9139	1.4	(3,-1,-2,1)
48.82	1.8654	23.3	(2,0,-2,2)
57.39	1.6055	1.5	(3,-1,-2,2)
58.55	1.5766	25.4	(4,-2,-2,0)
64.49	1.4450	18.7	(2,0,-2,3)
64.49	1.4450	9.4	(2,-2,0,3)
68.75	1.3653	2.6	(4,0,-4,0)
68.75	1.3653	1.3	(4,-4,0,0)
70.15	1.3416	9.5	(2,2,-4,2)
70.15	1.3416	19.0	(4,-2,-2,2)
71.53	1.3190	13.4	(4,0,-4,1)
71.53	1.3190	6.7	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

-0.00522

eV/atom

Energy/atom

-3.95170

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-3.9517

eV/atom

Volume/atom

21.99

Å³

c/a Ratio

0.8101

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

0.897

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvtc aaaelasb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016274

Reference Citation

The crystal structure and related material properties of LiMg7 were obtained from the Materials Project database (MP-ID: mp-1016274, 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_LiMg7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30618112
_cell_length_b   6.30618112
_cell_length_c   5.10873809
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg7
_chemical_formula_sum   'Li1 Mg7'
_cell_volume   175.94510620
_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
  Li  Li0  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg1  1  0.16659463  0.33318726  0.50000000  1.0
  Mg  Mg2  1  0.66681274  0.83340537  0.50000000  1.0
  Mg  Mg3  1  0.16659463  0.83340537  0.50000000  1.0
  Mg  Mg4  1  0.83211178  0.16788822  -0.00000000  1.0
  Mg  Mg5  1  0.33577544  0.16788822  0.00000000  1.0
  Mg  Mg6  1  0.83211178  0.66422456  0.00000000  1.0
  Mg  Mg7  1  0.33333300  0.66666700  -0.00000000  1.0

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