LiMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022040 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Co

MP-ID

mp-1022040

Elements

Sites

Density

2.2307

g/cm³

Volume

315.19

Å³

Cell a

4.8235

Cell b

6.2915

Cell c

10.3862

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
16.47	5.3812	43.2	(0,1,1)
17.07	5.1931	2.6	(0,0,2)
18.39	4.8235	1.0	(1,0,0)
24.79	3.5918	23.8	(1,1,1)
29.45	3.0332	9.3	(0,1,3)
33.30	2.6906	22.6	(0,2,2)
34.54	2.5966	12.9	(0,0,4)
34.94	2.5677	10.9	(1,1,3)
37.28	2.4117	35.3	(2,0,0)
38.31	2.3498	100.0	(1,2,2)
39.41	2.2863	42.2	(1,0,4)
41.01	2.2008	8.2	(2,1,1)
44.05	2.0557	1.9	(0,3,1)
46.01	1.9725	1.9	(0,1,5)
48.12	1.8911	6.0	(1,3,1)
48.21	1.8877	4.4	(2,1,3)
49.27	1.8495	1.1	(1,2,4)
49.95	1.8258	4.9	(1,1,5)
50.84	1.7959	12.9	(2,2,2)
50.91	1.7937	1.8	(0,3,3)
51.73	1.7671	7.7	(2,0,4)
54.59	1.6813	3.2	(1,3,3)
58.70	1.5729	8.6	(0,4,0)
59.04	1.5645	1.5	(2,3,1)

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Energy Properties

Formation Energy/atom

0.13220

eV/atom

Energy/atom

-4.94739

eV/atom

Energy above Hull

0.1531

eV/atom

Uncorrected Energy

-2.2137

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

2.1533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3520

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007460

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

0.4353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2309

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022040

Reference Citation

The crystal structure and related material properties of LiMg6Co were obtained from the Materials Project database (MP-ID: mp-1022040, 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_LiMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82348100
_cell_length_b   6.29152800
_cell_length_c   10.38622000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Co
_chemical_formula_sum   'Li2 Mg12 Co2'
_cell_volume   315.19130143
_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  0.83557800  1.0
  Li  Li1  1  0.50000000  0.00000000  0.33557800  1.0
  Mg  Mg2  1  0.50000000  0.25072100  0.08506600  1.0
  Mg  Mg3  1  0.50000000  0.74927900  0.08506600  1.0
  Mg  Mg4  1  0.00000000  0.23752100  0.90885200  1.0
  Mg  Mg5  1  0.00000000  0.76247900  0.90885200  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.17361400  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.66771000  1.0
  Mg  Mg8  1  0.50000000  0.75072100  0.58506600  1.0
  Mg  Mg9  1  0.50000000  0.24927900  0.58506600  1.0
  Mg  Mg10  1  0.00000000  0.73752100  0.40885200  1.0
  Mg  Mg11  1  0.00000000  0.26247900  0.40885200  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.67361400  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.16771000  1.0
  Co  Co14  1  0.50000000  0.50000000  0.33526600  1.0
  Co  Co15  1  0.50000000  0.00000000  0.83526600  1.0

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