RbMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026624 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

RbMg14B

MP-ID

mp-1026624

Elements

Sites

Density

1.9167

g/cm³

Volume

378.21

Å³

Cell a

6.3922

Cell b

6.3922

Cell c

10.6880

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
8.27	10.6880	8.0	(0,0,0,1)
16.01	5.5358	5.9	(1,0,-1,0)
16.59	5.3440	2.5	(0,0,0,2)
18.05	4.9156	19.3	(1,0,-1,1)
23.13	3.8448	2.7	(1,0,-1,2)
23.13	3.8448	1.3	(0,1,-1,2)
24.99	3.5627	7.3	(0,0,0,3)
27.92	3.1961	1.4	(2,-1,-1,0)
29.16	3.0621	10.3	(2,-1,-1,1)
29.82	2.9959	13.1	(1,0,-1,3)
32.34	2.7679	25.3	(2,0,-2,0)
32.65	2.7430	1.5	(2,-1,-1,2)
33.44	2.6795	7.8	(2,0,-2,1)
33.54	2.6720	24.2	(0,0,0,4)
36.56	2.4578	100.0	(2,0,-2,2)
37.37	2.4064	1.1	(1,0,-1,4)
37.82	2.3791	1.1	(2,-1,-1,3)
41.31	2.1858	2.8	(2,0,-2,3)
44.10	2.0534	4.8	(3,-1,-2,1)
44.18	2.0500	1.2	(2,-1,-1,4)
45.49	1.9941	1.4	(1,0,-1,5)
46.62	1.9483	1.7	(3,-1,-2,2)
47.28	1.9224	15.1	(2,0,-2,4)
50.17	1.8184	2.3	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

0.35482

eV/atom

Energy/atom

-1.55059

eV/atom

Energy above Hull

0.3661

eV/atom

Uncorrected Energy

-1.5506

eV/atom

Volume/atom

23.64

Å³

c/a Ratio

1.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.063

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

0.6001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2193

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026624

Reference Citation

The crystal structure and related material properties of RbMg14B were obtained from the Materials Project database (MP-ID: mp-1026624, 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_RbMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39223998
_cell_length_b   6.39223946
_cell_length_c   10.68798965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg14B
_chemical_formula_sum   'Rb1 Mg14 B1'
_cell_volume   378.20977688
_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  0.12500000  1.0
  Mg  Mg1  1  0.17440164  0.83720032  0.12500000  1.0
  Mg  Mg2  1  0.15608519  0.82804210  0.62500000  1.0
  Mg  Mg3  1  0.66279968  0.32559836  0.12500000  1.0
  Mg  Mg4  1  0.67195790  0.34391481  0.62500000  1.0
  Mg  Mg5  1  0.66279968  0.83720032  0.12500000  1.0
  Mg  Mg6  1  0.67195790  0.82804210  0.62500000  1.0
  Mg  Mg7  1  0.33005973  0.16994027  0.40570578  1.0
  Mg  Mg8  1  0.33005973  0.16994027  0.84429422  1.0
  Mg  Mg9  1  0.33005973  0.66012046  0.40570578  1.0
  Mg  Mg10  1  0.33005973  0.66012046  0.84429422  1.0
  Mg  Mg11  1  0.83987954  0.16994027  0.40570578  1.0
  Mg  Mg12  1  0.83987954  0.16994027  0.84429422  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36575796  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88424204  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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