LiMg5

传统材料 TRA

MP-ID: mp-1094558 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LiMg5

MP-ID

mp-1094558

Elements

Sites

Density

1.6220

g/cm³

Volume

131.52

Å³

Cell a

5.4730

Cell b

5.4730

Cell c

5.0700

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
17.49	5.0700	3.7	(0,0,0,1)
18.72	4.7398	5.5	(1,0,-1,0)
18.72	4.7398	2.8	(1,-1,0,0)
25.73	3.4624	9.8	(1,0,-1,1)
32.73	2.7365	25.6	(2,-1,-1,0)
35.41	2.5350	25.7	(0,0,0,2)
37.34	2.4081	100.0	(2,-1,-1,1)
37.97	2.3699	1.9	(2,0,-2,0)
40.35	2.2354	1.5	(1,0,-1,2)
42.09	2.1469	1.7	(2,0,-2,1)
48.98	1.8597	15.8	(2,-1,-1,2)
50.98	1.7915	1.4	(3,-1,-2,0)
52.89	1.7312	1.4	(2,0,-2,2)
54.31	1.6891	1.3	(3,-1,-2,1)
58.41	1.5799	17.0	(3,0,-3,0)
63.60	1.4630	1.3	(3,-1,-2,2)
64.84	1.4379	18.4	(2,-1,-1,3)
68.59	1.3683	2.7	(4,-2,-2,0)
70.19	1.3408	18.8	(3,0,-3,2)
71.41	1.3210	4.5	(2,2,-4,1)
71.41	1.3210	9.0	(4,-2,-2,1)
74.58	1.2725	1.0	(4,-1,-3,1)
74.92	1.2675	2.6	(0,0,0,4)
79.62	1.2041	1.1	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.01506

eV/atom

Energy/atom

-3.88727

eV/atom

Energy above Hull

0.0128

eV/atom

Uncorrected Energy

-3.8873

eV/atom

Volume/atom

21.92

Å³

c/a Ratio

0.9264

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 · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.914

Family

Mg-based Alloy

Matrix Element

Mg · 0.833

Related Tasks

Related computation task IDs (1)

aaaegsfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094558

Reference Citation

The crystal structure and related material properties of LiMg5 were obtained from the Materials Project database (MP-ID: mp-1094558, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47299395
_cell_length_b   5.47299395
_cell_length_c   5.06995606
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg5
_chemical_formula_sum   'Li1 Mg5'
_cell_volume   131.51787357
_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  0.50000000  1.0
  Mg  Mg1  1  -0.00000000  0.67142125  0.00000000  1.0
  Mg  Mg2  1  0.67142125  -0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.32857875  0.32857875  -0.00000000  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.50000000  1.0

Get direct link