LiMg6Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021999 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Ni

MP-ID

mp-1021999

Elements

Sites

Density

2.2006

g/cm³

Volume

319.13

Å³

Cell a

4.8681

Cell b

6.2499

Cell c

10.4894

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

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
16.51	5.3691	45.2	(0,1,1)
16.91	5.2447	3.2	(0,0,2)
18.22	4.8681	1.4	(1,0,0)
24.69	3.6064	26.9	(1,1,1)
29.27	3.0514	10.2	(0,1,3)
33.38	2.6845	24.2	(0,2,2)
34.19	2.6223	12.2	(0,0,4)
34.70	2.5855	12.3	(1,1,3)
36.93	2.4340	36.8	(2,0,0)
38.29	2.3508	100.0	(1,2,2)
39.01	2.3087	45.9	(1,0,4)
40.70	2.2169	9.0	(2,1,1)
44.33	2.0434	2.3	(0,3,1)
45.61	1.9888	2.2	(0,1,5)
47.80	1.9028	5.0	(2,1,3)
48.31	1.8841	6.1	(1,3,1)
49.06	1.8569	1.3	(1,2,4)
49.51	1.8411	5.4	(1,1,5)
50.62	1.8032	14.2	(2,2,2)
51.03	1.7897	2.0	(0,3,3)
51.21	1.7840	7.4	(2,0,4)
54.64	1.6798	3.4	(1,3,3)
59.02	1.5650	1.8	(2,3,1)
59.13	1.5625	8.6	(0,4,0)

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Energy Properties

Formation Energy/atom

0.04655

eV/atom

Energy/atom

-2.13743

eV/atom

Energy above Hull

0.1286

eV/atom

Uncorrected Energy

-2.1374

eV/atom

Volume/atom

19.95

Å³

c/a Ratio

2.1547

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.8140

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.652%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2397

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgedy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021999

Reference Citation

The crystal structure and related material properties of LiMg6Ni were obtained from the Materials Project database (MP-ID: mp-1021999, 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_LiMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86804800
_cell_length_b   6.24985100
_cell_length_c   10.48937000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Ni
_chemical_formula_sum   'Li2 Mg12 Ni2'
_cell_volume   319.13462071
_cell_formula_units_Z   2
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  0.50000000  0.83389600  1.0
  Li  Li1  1  0.50000000  0.00000000  0.33389600  1.0
  Mg  Mg2  1  0.50000000  0.24985800  0.08428200  1.0
  Mg  Mg3  1  0.50000000  0.75014200  0.08428200  1.0
  Mg  Mg4  1  0.00000000  0.23939400  0.91041000  1.0
  Mg  Mg5  1  0.00000000  0.76060600  0.91041000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.17455300  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.66854300  1.0
  Mg  Mg8  1  0.50000000  0.74985800  0.58428200  1.0
  Mg  Mg9  1  0.50000000  0.25014200  0.58428200  1.0
  Mg  Mg10  1  0.00000000  0.73939400  0.41041000  1.0
  Mg  Mg11  1  0.00000000  0.26060600  0.41041000  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.67455300  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.16854300  1.0
  Ni  Ni14  1  0.50000000  0.50000000  0.33362700  1.0
  Ni  Ni15  1  0.50000000  0.00000000  0.83362700  1.0

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