LiMg6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021280 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Bi

MP-ID

mp-1021280

Elements

Sites

Density

3.2368

g/cm³

Volume

371.17

Å³

Cell a

5.1176

Cell b

6.4897

Cell c

11.1758

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
15.79	5.6121	90.2	(0,1,1)
15.86	5.5879	56.4	(0,0,2)
17.33	5.1176	54.0	(1,0,0)
23.53	3.7814	100.0	(1,1,1)
23.57	3.7740	40.5	(1,0,2)
27.49	3.2448	11.6	(0,2,0)
27.61	3.2308	36.7	(0,1,3)
31.89	2.8061	42.1	(0,2,2)
32.03	2.7940	18.1	(0,0,4)
32.68	2.7404	23.8	(1,2,0)
32.78	2.7319	29.7	(1,1,3)
35.07	2.5588	32.9	(2,0,0)
36.52	2.4605	94.4	(1,2,2)
36.65	2.4523	50.4	(1,0,4)
38.67	2.3282	21.5	(2,1,1)
38.70	2.3265	13.3	(2,0,2)
42.57	2.1238	9.3	(0,3,1)
42.71	2.1172	11.5	(0,2,4)
42.79	2.1133	9.0	(0,1,5)
45.12	2.0092	6.4	(2,2,0)
45.20	2.0059	20.0	(2,1,3)
46.28	1.9616	15.9	(1,3,1)
46.41	1.9564	12.3	(1,2,4)
46.49	1.9533	15.9	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.04663

eV/atom

Energy/atom

-1.99435

eV/atom

Energy above Hull

0.1022

eV/atom

Uncorrected Energy

-1.9944

eV/atom

Volume/atom

23.20

Å³

c/a Ratio

2.1838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.5756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2727

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.681

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.760

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgddr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021280

Reference Citation

The crystal structure and related material properties of LiMg6Bi were obtained from the Materials Project database (MP-ID: mp-1021280, 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_LiMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11758300
_cell_length_b   6.48967800
_cell_length_c   11.17583000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Bi
_chemical_formula_sum   'Li2 Mg12 Bi2'
_cell_volume   371.16569592
_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  0.00000000  0.00000000  0.83628500  1.0
  Li  Li1  1  0.00000000  0.50000000  0.33628500  1.0
  Mg  Mg2  1  0.00000000  0.74091800  0.57877200  1.0
  Mg  Mg3  1  0.00000000  0.25908200  0.57877200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33490100  1.0
  Mg  Mg5  1  0.50000000  0.74940600  0.41616200  1.0
  Mg  Mg6  1  0.50000000  0.25059400  0.41616200  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16738000  1.0
  Mg  Mg8  1  0.00000000  0.24091800  0.07877200  1.0
  Mg  Mg9  1  0.00000000  0.75908200  0.07877200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83490100  1.0
  Mg  Mg11  1  0.50000000  0.24940600  0.91616200  1.0
  Mg  Mg12  1  0.50000000  0.75059400  0.91616200  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66738000  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.67156600  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.17156600  1.0

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