Rb(Mg4Al3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975424 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Rb(Mg4Al3)4

MP-ID

mp-975424

Elements

Sites

Density

2.1855

g/cm³

Volume

606.42

Å³

Cell a

9.2587

Cell b

9.2587

Cell c

9.2587

α Angle

109.67

β Angle

109.67

γ Angle

109.67

Space Group

R3m

Point Group

Crystal System

Trigonal

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
11.69	7.5690	19.1	(1,0,-1)
11.78	7.5125	7.1	(1,0,0)
16.63	5.3320	7.3	(1,1,-1)
20.32	4.3700	4.0	(2,-1,-1)
20.37	4.3590	6.9	(2,-1,0)
20.37	4.3590	3.5	(2,0,-1)
20.53	4.3267	2.0	(1,1,0)
23.69	3.7563	6.7	(2,0,0)
26.37	3.3799	7.5	(2,1,-2)
26.49	3.3647	5.2	(2,-1,1)
26.49	3.3647	2.6	(2,1,-1)
28.93	3.0862	5.4	(3,-1,-1)
31.27	2.8608	7.7	(3,-1,-2)
31.30	2.8577	2.5	(3,-2,0)
31.30	2.8577	1.3	(3,0,-2)
31.40	2.8486	1.2	(1,0,-3)
31.40	2.8486	2.4	(3,0,-1)
31.58	2.8335	5.9	(2,1,0)
33.62	2.6660	13.8	(2,2,-2)
35.58	2.5230	51.9	(3,0,-3)
35.61	2.5209	39.2	(3,-2,-2)
35.71	2.5146	100.0	(3,1,-2)
35.86	2.5042	99.8	(3,0,0)
37.84	2.3774	4.6	(3,1,-1)

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Energy Properties

Formation Energy/atom

0.04699

eV/atom

Energy/atom

-2.43628

eV/atom

Energy above Hull

0.0561

eV/atom

Uncorrected Energy

-2.4363

eV/atom

Volume/atom

20.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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 · 0.552

Element Family

Alkali-AlkEarth

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

1.1130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.019%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1844

smaller = more stable mixing

VEC

2.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.552

Related Tasks

Related computation task IDs (2)

aaacfqgr aaaeciev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975424

Reference Citation

The crystal structure and related material properties of Rb(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-975424, 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_Rb(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25868987
_cell_length_b   9.25868987
_cell_length_c   9.25869026
_cell_angle_alpha   109.67109018
_cell_angle_beta   109.67109018
_cell_angle_gamma   109.67109659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(Mg4Al3)4
_chemical_formula_sum   'Rb1 Mg16 Al12'
_cell_volume   606.41623016
_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  0.62806300  0.62806300  0.62806300  1.0
  Mg  Mg1  1  0.34616600  0.00192900  0.00192900  1.0
  Mg  Mg2  1  0.71485800  0.38464800  0.38464800  1.0
  Mg  Mg3  1  0.28588900  0.68688500  0.68688500  1.0
  Mg  Mg4  1  0.99978000  0.60418700  0.31638000  1.0
  Mg  Mg5  1  0.60418700  0.31638000  0.99978000  1.0
  Mg  Mg6  1  0.38464800  0.71485800  0.38464800  1.0
  Mg  Mg7  1  0.00192900  0.34616600  0.00192900  1.0
  Mg  Mg8  1  0.31638000  0.99978000  0.60418700  1.0
  Mg  Mg9  1  0.68688500  0.68688500  0.28588900  1.0
  Mg  Mg10  1  0.68688500  0.28588900  0.68688500  1.0
  Mg  Mg11  1  0.31638000  0.60418700  0.99978000  1.0
  Mg  Mg12  1  0.00192900  0.00192900  0.34616600  1.0
  Mg  Mg13  1  0.38464800  0.38464800  0.71485800  1.0
  Mg  Mg14  1  0.60418700  0.99978000  0.31638000  1.0
  Mg  Mg15  1  0.99978000  0.31638000  0.60418700  1.0
  Mg  Mg16  1  0.00462800  0.00462800  0.00462800  1.0
  Al  Al17  1  0.17677100  0.36420900  0.36420900  1.0
  Al  Al18  1  0.01094800  0.81955900  0.63706700  1.0
  Al  Al19  1  0.36420900  0.36420900  0.17677100  1.0
  Al  Al20  1  0.63706700  0.01094800  0.81955900  1.0
  Al  Al21  1  0.18537100  0.18537100  0.82170600  1.0
  Al  Al22  1  0.81955900  0.01094800  0.63706700  1.0
  Al  Al23  1  0.81955900  0.63706700  0.01094800  1.0
  Al  Al24  1  0.18537100  0.82170600  0.18537100  1.0
  Al  Al25  1  0.63706700  0.81955900  0.01094800  1.0
  Al  Al26  1  0.36420900  0.17677100  0.36420900  1.0
  Al  Al27  1  0.01094800  0.63706700  0.81955900  1.0
  Al  Al28  1  0.82170600  0.18537100  0.18537100  1.0

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