LiMg3

传统材料 TRA

MP-ID: mp-1094602 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiMg3

MP-ID

mp-1094602

Elements

Sites

Density

1.5375

g/cm³

Volume

172.50

Å³

Cell a

6.2710

Cell b

6.2710

Cell c

5.0650

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
16.32	5.4309	8.2	(1,0,-1,0)
24.03	3.7041	21.5	(1,0,-1,1)
28.47	3.1355	9.0	(2,-1,-1,0)
32.99	2.7154	24.1	(2,0,-2,0)
35.45	2.5325	26.2	(0,0,0,2)
37.58	2.3932	100.0	(2,0,-2,1)
39.25	2.2952	1.7	(1,0,-1,2)
44.12	2.0527	1.5	(3,-1,-2,0)
46.07	1.9701	4.6	(2,-1,-1,2)
47.81	1.9024	1.9	(3,-2,-1,1)
47.81	1.9024	3.9	(3,-1,-2,1)
49.20	1.8520	5.0	(2,-2,0,2)
49.20	1.8520	10.0	(2,0,-2,2)
50.41	1.8103	1.1	(3,0,-3,0)
57.13	1.6122	1.8	(1,0,-1,3)
57.82	1.5946	1.3	(3,-1,-2,2)
58.91	1.5678	11.4	(4,-2,-2,0)
58.91	1.5678	5.7	(2,2,-4,0)
63.13	1.4727	1.7	(3,0,-3,2)
64.55	1.4438	2.4	(4,-1,-3,1)
65.05	1.4338	6.2	(2,-2,0,3)
65.05	1.4338	12.4	(2,0,-2,3)
69.19	1.3577	1.7	(4,0,-4,0)
70.67	1.3330	12.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.02402

eV/atom

Energy/atom

-3.74767

eV/atom

Energy above Hull

0.0178

eV/atom

Uncorrected Energy

-3.7477

eV/atom

Volume/atom

21.56

Å³

c/a Ratio

0.8077

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.920

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaemofh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094602

Reference Citation

The crystal structure and related material properties of LiMg3 were obtained from the Materials Project database (MP-ID: mp-1094602, 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_LiMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27104162
_cell_length_b   6.27104162
_cell_length_c   5.06494718
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg3
_chemical_formula_sum   'Li2 Mg6'
_cell_volume   172.49833039
_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  0.33333300  0.66666700  0.25000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.75000000  1.0
  Mg  Mg2  1  0.83263143  0.16736857  0.25000000  1.0
  Mg  Mg3  1  0.83263143  0.66526186  0.25000000  1.0
  Mg  Mg4  1  0.33473814  0.16736857  0.25000000  1.0
  Mg  Mg5  1  0.66526186  0.83263143  0.75000000  1.0
  Mg  Mg6  1  0.16736857  0.83263143  0.75000000  1.0
  Mg  Mg7  1  0.16736857  0.33473814  0.75000000  1.0

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