LiMg3

传统材料 TRA

MP-ID: mp-1016222 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

LiMg3

MP-ID

mp-1016222

Elements

Sites

Density

1.5313

g/cm³

Volume

86.60

Å³

Cell a

3.1699

Cell b

5.0499

Cell c

5.4097

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.39	5.4097	15.8	(0,0,1)
17.56	5.0499	14.4	(0,1,0)
24.11	3.6915	14.1	(0,1,1)
28.15	3.1699	4.4	(1,0,0)
32.74	2.7349	27.2	(1,0,1)
33.12	2.7049	14.2	(0,0,2)
33.37	2.6848	5.6	(1,1,0)
35.56	2.5249	37.3	(0,2,0)
37.39	2.4049	100.0	(1,1,1)
37.73	2.3844	47.3	(0,1,2)
39.38	2.2880	3.3	(0,2,1)
44.01	2.0576	2.8	(1,0,2)
45.95	1.9750	2.2	(1,2,0)
47.73	1.9055	3.4	(1,1,2)
49.11	1.8552	16.6	(1,2,1)
49.38	1.8457	8.8	(0,2,2)
54.00	1.6982	1.4	(0,1,3)
57.32	1.6073	1.2	(0,3,1)
57.81	1.5950	2.4	(1,2,2)
58.21	1.5849	8.5	(2,0,0)
58.93	1.5674	16.2	(1,0,3)
62.00	1.4969	1.7	(1,1,3)
63.92	1.4564	1.6	(2,1,1)
65.07	1.4335	18.3	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.02050

eV/atom

Energy/atom

-3.74416

eV/atom

Energy above Hull

0.0213

eV/atom

Uncorrected Energy

-3.7442

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

1.7066

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

0.917

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvmf aaaelctl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016222

Reference Citation

The crystal structure and related material properties of LiMg3 were obtained from the Materials Project database (MP-ID: mp-1016222, 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   3.16985556
_cell_length_b   5.04986186
_cell_length_c   5.40972898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg3
_chemical_formula_sum   'Li1 Mg3'
_cell_volume   86.59533157
_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  0.50000000  0.00000000  0.16779469  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.66835975  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.32960376  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.83424081  1.0

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