LiMg

传统材料 TRA

MP-ID: mp-1094982 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg

MP-ID

mp-1094982

Elements

Sites

Density

1.2338

g/cm³

Volume

42.05

Å³

Cell a

3.1085

Cell b

3.1085

Cell c

5.0255

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
17.65	5.0255	94.4	(0,0,0,1)
33.28	2.6920	24.5	(1,-1,0,0)
33.28	2.6920	49.1	(1,0,-1,0)
35.73	2.5127	34.3	(0,0,0,2)
37.92	2.3730	50.0	(1,-1,0,1)
37.92	2.3730	100.0	(1,0,-1,1)
49.63	1.8369	15.2	(1,-1,0,2)
49.63	1.8369	30.3	(1,0,-1,2)
54.80	1.6752	4.2	(0,0,0,3)
59.47	1.5543	14.9	(2,-1,-1,0)
59.47	1.5542	7.4	(1,1,-2,0)
62.56	1.4849	10.9	(2,-1,-1,1)
62.56	1.4849	5.5	(1,1,-2,1)
65.64	1.4223	9.3	(1,-1,0,3)
65.64	1.4223	18.6	(1,0,-1,3)
69.88	1.3460	2.5	(2,-2,0,0)
69.88	1.3460	5.1	(2,0,-2,0)
71.36	1.3218	16.5	(2,-1,-1,2)
71.36	1.3218	8.3	(1,1,-2,2)
72.73	1.3002	6.7	(2,-2,0,1)
72.73	1.3002	13.4	(2,0,-2,1)
75.70	1.2564	3.4	(0,0,0,4)
81.04	1.1865	3.2	(2,-2,0,2)
81.04	1.1865	6.5	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.01847

eV/atom

Energy/atom

-3.29648

eV/atom

Energy above Hull

0.0337

eV/atom

Uncorrected Energy

-3.2965

eV/atom

Volume/atom

21.03

Å³

c/a Ratio

1.6167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0185

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

Binary Alloy

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaadrhxo aaaekxxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094982

Reference Citation

The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-1094982, 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_LiMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10849752
_cell_length_b   3.10849752
_cell_length_c   5.02546768
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00018596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li1 Mg1'
_cell_volume   42.05400402
_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  -0.00000000  0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.50000000  1.0

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