LiMg6V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021691 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6V

MP-ID

mp-1021691

Elements

Sites

Density

1.9829

g/cm³

Volume

170.60

Å³

Cell a

6.2356

Cell b

6.2356

Cell c

5.0771

α Angle

90.00

β Angle

90.00

γ Angle

120.21

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
16.40	5.4059	22.1	(1,-1,0,0)
16.45	5.3887	16.1	(1,0,-1,0)
17.47	5.0771	22.5	(0,0,0,1)
24.05	3.7008	3.6	(1,-1,0,1)
24.08	3.6953	29.0	(1,0,-1,1)
28.63	3.1178	13.4	(2,-1,-1,0)
33.14	2.7030	30.6	(2,-2,0,0)
33.25	2.6943	24.4	(2,0,-2,0)
33.25	2.6943	24.4	(0,2,-2,0)
33.82	2.6507	8.1	(1,1,-2,1)
35.36	2.5385	77.8	(0,0,0,2)
37.70	2.3859	92.8	(2,-2,0,1)
37.80	2.3800	100.0	(2,0,-2,1)
37.80	2.3800	100.0	(0,2,-2,1)
39.21	2.2978	4.5	(1,-1,0,2)
39.23	2.2965	3.2	(1,0,-1,2)
44.42	2.0395	2.0	(3,-1,-2,0)
46.11	1.9685	6.5	(2,-1,-1,2)
48.02	1.8948	4.5	(3,-2,-1,1)
48.08	1.8925	2.5	(3,-1,-2,1)
48.18	1.8888	5.2	(2,1,-3,1)
49.24	1.8504	18.9	(2,-2,0,2)
49.32	1.8476	30.2	(2,0,-2,2)
50.83	1.7962	2.4	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.18526

eV/atom

Energy/atom

-2.41170

eV/atom

Energy above Hull

0.2099

eV/atom

Uncorrected Energy

-2.4117

eV/atom

Volume/atom

21.32

Å³

c/a Ratio

0.8142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2582

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

2.3944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1625

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.689

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021691

Reference Citation

The crystal structure and related material properties of LiMg6V were obtained from the Materials Project database (MP-ID: mp-1021691, 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…

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Raw CIF Data

# generated using pymatgen
data_LiMg6V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23559745
_cell_length_b   6.23559697
_cell_length_c   5.07706700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.21117700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6V
_chemical_formula_sum   'Li1 Mg6 V1'
_cell_volume   170.59705693
_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  0.32944718  0.17055282  0.75000000  1.0
  Mg  Mg1  1  0.17043068  0.83921108  0.25000000  1.0
  Mg  Mg2  1  0.66078892  0.32956932  0.25000000  1.0
  Mg  Mg3  1  0.66532819  0.83467181  0.25000000  1.0
  Mg  Mg4  1  0.32809358  0.65167423  0.75000000  1.0
  Mg  Mg5  1  0.84832577  0.17190642  0.75000000  1.0
  Mg  Mg6  1  0.83277161  0.66722839  0.75000000  1.0
  V  V7  1  0.16481407  0.33518593  0.25000000  1.0

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