LiMg5

Traditional Materials TRA

MP-ID: mp-1094588 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg5

MP-ID

mp-1094588

Elements

Sites

Density

1.6184

g/cm³

Volume

131.81

Å³

Cell a

3.1729

Cell b

3.1729

Cell c

15.1187

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
5.85	15.1187	52.4	(0,0,0,1)
11.71	7.5594	12.4	(0,0,0,2)
17.60	5.0396	5.5	(0,0,0,3)
23.54	3.7797	3.3	(0,0,0,4)
29.54	3.0238	2.5	(0,0,0,5)
32.59	2.7478	12.9	(1,-1,0,0)
32.59	2.7478	25.9	(1,0,-1,0)
33.14	2.7035	2.2	(1,-1,0,1)
33.14	2.7035	4.4	(1,0,-1,1)
34.74	2.5825	2.2	(1,-1,0,2)
34.74	2.5825	4.4	(1,0,-1,2)
35.63	2.5198	37.4	(0,0,0,6)
37.27	2.4125	50.0	(1,-1,0,3)
37.27	2.4125	100.0	(1,0,-1,3)
40.59	2.2225	1.9	(1,0,-1,4)
44.56	2.0336	1.8	(1,0,-1,5)
49.05	1.8571	7.8	(1,-1,0,6)
49.05	1.8571	15.6	(1,0,-1,6)
54.00	1.6981	1.1	(1,0,-1,7)
58.15	1.5864	17.2	(2,-1,-1,0)
58.15	1.5864	8.6	(1,1,-2,0)
59.35	1.5571	1.3	(1,0,-1,8)
65.08	1.4332	8.9	(1,-1,0,9)
65.08	1.4332	17.9	(1,0,-1,9)

Get direct link

Energy Properties

Formation Energy/atom

-0.01088

eV/atom

Energy/atom

-3.88308

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-3.8831

eV/atom

Volume/atom

21.97

Å³

c/a Ratio

4.7650

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.911

Family

Mg-based Alloy

Matrix Element

Mg · 0.833

Related Tasks

Related computation task IDs (1)

aaaemetz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094588

Reference Citation

The crystal structure and related material properties of LiMg5 were obtained from the Materials Project database (MP-ID: mp-1094588, 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   3.17287353
_cell_length_b   3.17287353
_cell_length_c   15.11872718
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00017831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg5
_chemical_formula_sum   'Li1 Mg5'
_cell_volume   131.81068139
_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  -0.00000000  1.0
  Mg  Mg1  1  0.00000000  -0.00000000  0.83633698  1.0
  Mg  Mg2  1  0.66666700  0.33333300  0.66780382  1.0
  Mg  Mg3  1  0.00000000  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.33219618  1.0
  Mg  Mg5  1  0.00000000  -0.00000000  0.16366302  1.0

Get direct link