LiMg14Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026793 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg14Cr

MP-ID

mp-1026793

Elements

Sites

Density

1.8697

g/cm³

Volume

354.55

Å³

Cell a

6.3567

Cell b

6.3876

Cell c

10.0991

α Angle

90.00

β Angle

90.00

γ Angle

120.16

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
8.76	10.0991	1.9	(0,0,1)
16.05	5.5228	16.7	(1,-1,0)
18.31	4.8456	23.6	(1,-1,1)
23.88	3.7267	11.1	(1,-1,2)
28.08	3.1783	4.0	(2,-1,0)
29.46	3.0317	6.5	(2,-1,1)
31.11	2.8745	5.4	(1,-1,3)
32.42	2.7614	24.2	(2,-2,0)
32.42	2.7614	24.2	(0,2,0)
32.58	2.7480	24.3	(2,0,0)
33.31	2.6898	2.4	(2,-1,2)
33.31	2.6898	2.4	(1,1,2)
35.56	2.5248	74.8	(0,0,4)
37.11	2.4228	100.0	(2,-2,2)
37.11	2.4228	100.0	(0,2,2)
37.25	2.4137	98.2	(2,0,2)
38.97	2.3110	3.7	(2,-1,3)
39.23	2.2962	3.3	(1,-1,4)
44.25	2.0470	2.1	(2,-3,1)
44.50	2.0361	2.1	(3,-1,1)
45.90	1.9769	1.9	(2,-1,4)
47.05	1.9314	2.0	(2,-3,2)
47.29	1.9222	2.0	(3,-1,2)
47.96	1.8969	1.9	(1,-1,5)

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Energy Properties

Formation Energy/atom

0.09753

eV/atom

Energy/atom

-2.05176

eV/atom

Energy above Hull

0.1099

eV/atom

Uncorrected Energy

-2.0518

eV/atom

Volume/atom

22.16

Å³

c/a Ratio

1.5888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7346

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.7331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1203

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026793

Reference Citation

The crystal structure and related material properties of LiMg14Cr were obtained from the Materials Project database (MP-ID: mp-1026793, 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_LiMg14Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35664607
_cell_length_b   6.38763835
_cell_length_c   10.09910555
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.16141940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Cr
_chemical_formula_sum   'Li1 Mg14 Cr1'
_cell_volume   354.54648389
_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  0.16800675  0.33400287  0.12500000  1.0
  Mg  Mg1  1  0.16804494  0.33402197  0.62500000  1.0
  Mg  Mg2  1  0.16757319  0.83378610  0.62500000  1.0
  Mg  Mg3  1  0.66651829  0.33410402  0.12500000  1.0
  Mg  Mg4  1  0.66619076  0.33334026  0.62500000  1.0
  Mg  Mg5  1  0.66651829  0.83241327  0.12500000  1.0
  Mg  Mg6  1  0.66619076  0.83284950  0.62500000  1.0
  Mg  Mg7  1  0.32899611  0.16211368  0.36927738  1.0
  Mg  Mg8  1  0.32899611  0.16211368  0.88072262  1.0
  Mg  Mg9  1  0.32899611  0.66688343  0.36927738  1.0
  Mg  Mg10  1  0.32899611  0.66688343  0.88072262  1.0
  Mg  Mg11  1  0.83486647  0.16743373  0.37509169  1.0
  Mg  Mg12  1  0.83486647  0.16743373  0.87490831  1.0
  Mg  Mg13  1  0.83909743  0.66954922  0.37068843  1.0
  Mg  Mg14  1  0.83909743  0.66954922  0.87931157  1.0
  Cr  Cr15  1  0.16704477  0.83352189  0.12500000  1.0

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