RbLiMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021290 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbLiMg6

MP-ID

mp-1021290

Elements

Sites

Density

1.7829

g/cm³

Volume

443.79

Å³

Cell a

5.3095

Cell b

7.0358

Cell c

11.8799

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
14.63	6.0537	15.1	(0,1,1)
14.91	5.9399	18.3	(0,0,2)
16.70	5.3095	22.8	(1,0,0)
22.27	3.9917	47.3	(1,1,1)
22.46	3.9586	14.3	(1,0,2)
25.32	3.5179	2.5	(0,2,0)
25.82	3.4509	18.4	(0,1,3)
29.51	3.0269	41.6	(0,2,2)
30.09	2.9700	11.3	(0,0,4)
30.48	2.9326	9.6	(1,2,0)
30.90	2.8935	4.2	(1,1,3)
33.76	2.6548	37.0	(2,0,0)
34.10	2.6296	100.0	(1,2,2)
34.61	2.5920	60.0	(1,0,4)
36.97	2.4313	3.3	(2,1,1)
37.09	2.4237	3.9	(2,0,2)
39.15	2.3009	5.0	(0,3,1)
39.72	2.2694	5.2	(0,2,4)
40.05	2.2511	4.2	(0,1,5)
42.67	2.1191	1.2	(2,2,0)
42.84	2.1112	4.8	(1,3,1)
42.98	2.1042	9.1	(2,1,3)
43.36	2.0867	1.7	(1,2,4)
43.68	2.0725	3.7	(1,1,5)

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Energy Properties

Formation Energy/atom

0.23811

eV/atom

Energy/atom

-1.34592

eV/atom

Energy above Hull

0.2628

eV/atom

Uncorrected Energy

-1.3459

eV/atom

Volume/atom

27.74

Å³

c/a Ratio

2.2375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

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

6.4260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1820

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

0.613

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgddu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021290

Reference Citation

The crystal structure and related material properties of RbLiMg6 were obtained from the Materials Project database (MP-ID: mp-1021290, 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_RbLiMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30951800
_cell_length_b   7.03575700
_cell_length_c   11.87985000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbLiMg6
_chemical_formula_sum   'Rb2 Li2 Mg12'
_cell_volume   443.78936034
_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
  Rb  Rb0  1  0.50000000  0.50000000  0.17387800  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.67387800  1.0
  Li  Li2  1  0.00000000  0.50000000  0.34938400  1.0
  Li  Li3  1  0.00000000  0.00000000  0.84938400  1.0
  Mg  Mg4  1  0.00000000  0.21810900  0.06962000  1.0
  Mg  Mg5  1  0.00000000  0.78189100  0.06962000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83242100  1.0
  Mg  Mg7  1  0.50000000  0.25111000  0.92109900  1.0
  Mg  Mg8  1  0.50000000  0.74889000  0.92109900  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.66287700  1.0
  Mg  Mg10  1  0.00000000  0.71810900  0.56962000  1.0
  Mg  Mg11  1  0.00000000  0.28189100  0.56962000  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33242100  1.0
  Mg  Mg13  1  0.50000000  0.75111000  0.42109900  1.0
  Mg  Mg14  1  0.50000000  0.24889000  0.42109900  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.16287700  1.0

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