LiMg15

Traditional Materials TRA

MP-ID: mp-1023493 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiMg15

MP-ID

mp-1023493

Elements

Sites

Density

1.7309

g/cm³

Volume

356.41

Å³

Cell a

6.3294

Cell b

6.3294

Cell c

10.2730

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
8.61	10.2730	3.1	(0,0,0,1)
16.17	5.4814	1.5	(1,0,-1,0)
18.35	4.8360	1.2	(1,-1,0,1)
18.35	4.8360	2.3	(1,0,-1,1)
23.74	3.7481	1.3	(1,0,-1,2)
32.67	2.7407	12.1	(2,-2,0,0)
32.67	2.7407	24.1	(2,0,-2,0)
34.94	2.5682	39.7	(0,0,0,4)
37.18	2.4180	50.0	(2,-2,0,2)
37.18	2.4180	100.0	(2,0,-2,2)
48.58	1.8740	7.6	(2,-2,0,4)
48.58	1.8740	15.2	(2,0,-2,4)
58.31	1.5823	17.0	(4,-2,-2,0)
58.31	1.5823	8.5	(2,2,-4,0)
64.13	1.4521	9.4	(2,-2,0,6)
64.13	1.4521	18.8	(2,0,-2,6)
68.47	1.3704	1.3	(4,-4,0,0)
68.47	1.3704	2.6	(4,0,-4,0)
69.81	1.3472	19.1	(4,-2,-2,4)
69.81	1.3472	9.5	(2,2,-4,4)
71.22	1.3240	6.7	(4,-4,0,2)
71.22	1.3240	13.4	(4,0,-4,2)
73.79	1.2841	4.0	(0,0,0,8)
79.23	1.2090	1.6	(4,-4,0,4)

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Energy Properties

Formation Energy/atom

0.00201

eV/atom

Energy/atom

-4.05588

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-4.0559

eV/atom

Volume/atom

22.28

Å³

c/a Ratio

1.6231

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 · 0.938

Element Family

N/A

Solute Fraction

0.063

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.877

Family

Mg-based Alloy

Matrix Element

Mg · 0.938

Related Tasks

Related computation task IDs (2)

aaacggnq aaaeijhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023493

Reference Citation

The crystal structure and related material properties of LiMg15 were obtained from the Materials Project database (MP-ID: mp-1023493, 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_LiMg15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32937042
_cell_length_b   6.32937042
_cell_length_c   10.27295800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00008797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg15
_chemical_formula_sum   'Li1 Mg15'
_cell_volume   356.40745930
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00026700  0.50013300  0.00000000  1.0
  Mg  Mg3  1  0.00005300  0.50002600  0.50000000  1.0
  Mg  Mg4  1  0.49986700  0.50013300  0.00000000  1.0
  Mg  Mg5  1  0.49997400  0.50002600  0.50000000  1.0
  Mg  Mg6  1  0.49986700  0.99973300  0.00000000  1.0
  Mg  Mg7  1  0.49997400  0.99994700  0.50000000  1.0
  Mg  Mg8  1  0.16611000  0.33222000  0.75012900  1.0
  Mg  Mg9  1  0.16611000  0.33222000  0.24987100  1.0
  Mg  Mg10  1  0.16611000  0.83389000  0.75012900  1.0
  Mg  Mg11  1  0.16611000  0.83389000  0.24987100  1.0
  Mg  Mg12  1  0.66778000  0.83389000  0.75012900  1.0
  Mg  Mg13  1  0.66778000  0.83389000  0.24987100  1.0
  Mg  Mg14  1  0.66666700  0.33333300  0.74964700  1.0
  Mg  Mg15  1  0.66666700  0.33333300  0.25035300  1.0

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