RbLiMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026850 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

RbLiMg14

MP-ID

mp-1026850

Elements

Sites

Density

1.8030

g/cm³

Volume

398.50

Å³

Cell a

6.6304

Cell b

6.6304

Cell c

10.4670

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.45	10.4670	13.9	(0,0,0,1)
15.43	5.7421	2.8	(1,0,-1,0)
16.94	5.2335	1.2	(0,0,0,2)
17.62	5.0343	23.9	(1,0,-1,1)
22.99	3.8680	4.3	(1,0,-1,2)
25.53	3.4890	4.0	(0,0,0,3)
28.24	3.1605	9.6	(2,-1,-1,1)
29.97	2.9817	8.9	(1,0,-1,3)
31.15	2.8710	25.1	(2,0,-2,0)
31.96	2.8006	1.3	(2,-1,-1,2)
32.33	2.7688	6.8	(2,0,-2,1)
34.27	2.6168	23.9	(0,0,0,4)
35.67	2.5171	100.0	(2,0,-2,2)
37.42	2.4033	2.3	(2,-1,-1,3)
40.70	2.2169	2.2	(2,0,-2,3)
42.54	2.1251	4.8	(3,-1,-2,1)
46.15	1.9668	1.7	(1,0,-1,5)
46.98	1.9340	14.9	(2,0,-2,4)
48.34	1.8828	1.4	(3,0,-3,1)
49.46	1.8429	3.0	(3,-1,-2,3)
49.46	1.8429	1.5	(1,2,-3,3)
51.64	1.7700	2.8	(2,-1,-1,5)
54.23	1.6915	3.1	(2,0,-2,5)
55.43	1.6576	17.9	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.16397

eV/atom

Energy/atom

-1.44328

eV/atom

Energy above Hull

0.1763

eV/atom

Uncorrected Energy

-1.4433

eV/atom

Volume/atom

24.91

Å³

c/a Ratio

1.5787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

7.5340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1385

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.705

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026850

Reference Citation

The crystal structure and related material properties of RbLiMg14 were obtained from the Materials Project database (MP-ID: mp-1026850, 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_RbLiMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63036457
_cell_length_b   6.63036400
_cell_length_c   10.46700823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbLiMg14
_chemical_formula_sum   'Rb1 Li1 Mg14'
_cell_volume   398.49966857
_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
  Rb  Rb0  1  0.16666700  0.33333300  0.62500000  1.0
  Li  Li1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.16559227  0.83279563  0.12500000  1.0
  Mg  Mg3  1  0.17255172  0.83627536  0.62500000  1.0
  Mg  Mg4  1  0.66720437  0.33440773  0.12500000  1.0
  Mg  Mg5  1  0.66372464  0.32744828  0.62500000  1.0
  Mg  Mg6  1  0.66720437  0.83279563  0.12500000  1.0
  Mg  Mg7  1  0.66372464  0.83627536  0.62500000  1.0
  Mg  Mg8  1  0.33848811  0.16151189  0.35955962  1.0
  Mg  Mg9  1  0.33848811  0.16151189  0.89044038  1.0
  Mg  Mg10  1  0.33848811  0.67697721  0.35955962  1.0
  Mg  Mg11  1  0.33848811  0.67697721  0.89044038  1.0
  Mg  Mg12  1  0.82302279  0.16151189  0.35955962  1.0
  Mg  Mg13  1  0.82302279  0.16151189  0.89044038  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37929548  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87070452  1.0

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