RbMg6Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022140 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg6Cu

MP-ID

mp-1022140

Elements

Sites

Density

2.1970

g/cm³

Volume

222.85

Å³

Cell a

8.3349

Cell b

8.3349

Cell c

4.5940

α Angle

90.00

β Angle

90.00

γ Angle

135.71

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
11.46	7.7201	11.5	(1,-1,0)
15.22	5.8199	75.0	(1,0,0)
22.33	3.9816	5.1	(2,-1,0)
22.52	3.9479	52.5	(1,-1,1)
23.04	3.8600	12.0	(2,-2,0)
24.69	3.6060	23.8	(1,0,1)
28.41	3.1417	10.4	(1,1,0)
29.69	3.0088	92.7	(2,-1,1)
30.24	2.9553	36.5	(2,-2,1)
30.72	2.9100	33.0	(2,0,0)
32.30	2.7714	55.9	(3,-2,0)
34.86	2.5734	16.1	(3,-3,0)
36.55	2.4583	100.0	(2,0,1)
36.89	2.4366	7.0	(3,-1,0)
37.91	2.3731	3.5	(3,-2,1)
39.22	2.2970	38.0	(0,0,2)
40.17	2.2451	1.0	(3,-3,1)
40.99	2.2016	1.0	(1,-1,2)
41.97	2.1526	24.3	(3,-1,1)
42.30	2.1366	11.6	(1,0,2)
43.48	2.0812	7.7	(4,-3,0)
43.61	2.0755	4.9	(2,1,0)
45.59	1.9896	1.5	(2,-1,2)
45.98	1.9740	3.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.24316

eV/atom

Energy/atom

-1.61466

eV/atom

Energy above Hull

0.2802

eV/atom

Uncorrected Energy

-1.6147

eV/atom

Volume/atom

27.86

Å³

c/a Ratio

0.5512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.750

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

1.4696

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2709

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadehli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022140

Reference Citation

The crystal structure and related material properties of RbMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022140, 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_RbMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33485705
_cell_length_b   8.33485705
_cell_length_c   4.59401900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.71220736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6Cu
_chemical_formula_sum   'Rb1 Mg6 Cu1'
_cell_volume   222.84761739
_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  0.28291600  0.71708400  0.50000000  1.0
  Mg  Mg1  1  0.20851400  0.30161700  0.00000000  1.0
  Mg  Mg2  1  0.69838300  0.79148600  0.00000000  1.0
  Mg  Mg3  1  0.68368000  0.31632000  0.00000000  1.0
  Mg  Mg4  1  0.32312800  0.16739700  0.50000000  1.0
  Mg  Mg5  1  0.83260300  0.67687200  0.50000000  1.0
  Mg  Mg6  1  0.87325700  0.12674300  0.50000000  1.0
  Cu  Cu7  1  0.09751700  0.90248300  0.00000000  1.0

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