CsLiMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021289 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsLiMg6

MP-ID

mp-1021289

Elements

Sites

Density

2.0808

g/cm³

Volume

455.97

Å³

Cell a

5.3408

Cell b

7.2604

Cell c

11.7589

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
14.34	6.1777	43.6	(0,1,1)
15.07	5.8794	32.1	(0,0,2)
16.60	5.3408	36.7	(1,0,0)
22.00	4.0403	77.6	(1,1,1)
22.49	3.9533	26.4	(1,0,2)
24.52	3.6302	7.3	(0,2,0)
25.83	3.4491	28.4	(0,1,3)
28.91	3.0888	47.6	(0,2,2)
29.76	3.0023	16.5	(1,2,0)
30.41	2.9397	12.6	(0,0,4)
30.86	2.8974	13.3	(1,1,3)
33.51	2.6739	100.0	(1,2,2)
33.56	2.6704	35.2	(2,0,0)
34.84	2.5754	56.6	(1,0,4)
36.66	2.4512	9.1	(2,1,1)
36.97	2.4314	7.1	(2,0,2)
37.96	2.3704	8.7	(0,3,1)
39.44	2.2846	8.3	(0,2,4)
40.31	2.2373	7.1	(0,1,5)
41.69	2.1666	9.3	(1,3,1)
42.00	2.1511	3.5	(2,2,0)
42.83	2.1115	14.3	(2,1,3)
43.06	2.1005	5.4	(1,2,4)
43.87	2.0636	7.3	(1,1,5)

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Energy Properties

Formation Energy/atom

0.28445

eV/atom

Energy/atom

-6.27943

eV/atom

Energy above Hull

0.3054

eV/atom

Uncorrected Energy

-1.2803

eV/atom

Volume/atom

28.50

Å³

c/a Ratio

2.2017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

6.4149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1901

smaller = more stable mixing

VEC

1.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgddp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021289

Reference Citation

The crystal structure and related material properties of CsLiMg6 were obtained from the Materials Project database (MP-ID: mp-1021289, 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_CsLiMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34082200
_cell_length_b   7.26036200
_cell_length_c   11.75886100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLiMg6
_chemical_formula_sum   'Cs2 Li2 Mg12'
_cell_volume   455.96513470
_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
  Cs  Cs0  1  0.50000000  0.50000000  0.17533000  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.67533000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.35011800  1.0
  Li  Li3  1  0.00000000  0.00000000  0.85011800  1.0
  Mg  Mg4  1  0.00000000  0.78584700  0.06880300  1.0
  Mg  Mg5  1  0.00000000  0.21415300  0.06880300  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83161900  1.0
  Mg  Mg7  1  0.50000000  0.74413900  0.92178000  1.0
  Mg  Mg8  1  0.50000000  0.25586100  0.92178000  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.66176800  1.0
  Mg  Mg10  1  0.00000000  0.28584700  0.56880300  1.0
  Mg  Mg11  1  0.00000000  0.71415300  0.56880300  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33161900  1.0
  Mg  Mg13  1  0.50000000  0.24413900  0.42178000  1.0
  Mg  Mg14  1  0.50000000  0.75586100  0.42178000  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.16176800  1.0

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