Li3Mg

传统材料 TRA

MP-ID: mp-1094598 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3Mg

MP-ID

mp-1094598

Elements

Sites

Density

0.9308

g/cm³

Volume

161.02

Å³

Cell a

6.0910

Cell b

6.0910

Cell c

5.0115

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
16.81	5.2749	36.2	(1,0,-1,0)
24.50	3.6332	86.1	(1,0,-1,1)
29.33	3.0455	36.0	(2,-1,-1,0)
33.99	2.6375	23.8	(2,0,-2,0)
35.84	2.5058	27.4	(0,0,0,2)
38.57	2.3340	100.0	(2,0,-2,1)
39.83	2.2634	7.7	(1,0,-1,2)
45.50	1.9937	5.1	(3,-1,-2,0)
46.96	1.9350	18.6	(2,-1,-1,2)
49.18	1.8525	24.2	(3,-1,-2,1)
50.22	1.8166	15.4	(2,0,-2,2)
52.01	1.7583	6.7	(3,0,-3,0)
57.90	1.5926	7.2	(1,0,-1,3)
59.23	1.5601	4.4	(3,-1,-2,2)
60.83	1.5227	17.0	(4,-2,-2,0)
63.60	1.4630	1.8	(4,-1,-3,0)
64.77	1.4393	6.7	(3,0,-3,2)
66.22	1.4113	19.4	(2,0,-2,3)
66.59	1.4044	6.1	(4,-1,-3,1)
66.59	1.4044	3.0	(1,3,-4,1)
71.55	1.3187	2.5	(4,0,-4,0)
72.66	1.3013	19.1	(4,-2,-2,2)
74.04	1.2805	6.6	(3,-1,-2,3)
74.38	1.2753	13.3	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.01585

eV/atom

Energy/atom

-2.84821

eV/atom

Energy above Hull

0.0103

eV/atom

Uncorrected Energy

-2.8482

eV/atom

Volume/atom

20.13

Å³

c/a Ratio

0.8228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5373

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.715

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (1)

aaaelati

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094598

Reference Citation

The crystal structure and related material properties of Li3Mg were obtained from the Materials Project database (MP-ID: mp-1094598, 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_Li3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09095622
_cell_length_b   6.09095612
_cell_length_c   5.01154367
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mg
_chemical_formula_sum   'Li6 Mg2'
_cell_volume   161.01750645
_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
  Li  Li0  1  0.33355581  0.16677841  0.25000000  1.0
  Li  Li1  1  0.83322159  0.16677841  0.25000000  1.0
  Li  Li2  1  0.83322159  0.66644419  0.25000000  1.0
  Li  Li3  1  0.66644419  0.83322159  0.75000000  1.0
  Li  Li4  1  0.16677841  0.33355581  0.75000000  1.0
  Li  Li5  1  0.16677841  0.83322159  0.75000000  1.0
  Mg  Mg6  1  0.33333300  0.66666700  0.25000000  1.0
  Mg  Mg7  1  0.66666700  0.33333300  0.75000000  1.0

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