RbMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026673 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

RbMg14Mo

MP-ID

mp-1026673

Elements

Sites

Density

2.2846

g/cm³

Volume

379.18

Å³

Cell a

6.5023

Cell b

6.5023

Cell c

10.3555

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
8.54	10.3555	4.6	(0,0,0,1)
15.74	5.6312	48.6	(1,0,-1,0)
17.13	5.1778	15.0	(0,0,0,2)
17.93	4.9471	1.4	(1,0,-1,1)
23.34	3.8115	37.9	(1,0,-1,2)
27.43	3.2512	4.3	(2,-1,-1,0)
27.43	3.2512	8.6	(1,1,-2,0)
30.37	2.9429	1.5	(1,0,-1,3)
31.78	2.8156	43.0	(2,0,-2,0)
32.52	2.7534	15.9	(2,-1,-1,2)
34.65	2.5889	33.8	(0,0,0,4)
36.32	2.4735	100.0	(2,0,-2,2)
36.32	2.4735	50.0	(0,2,-2,2)
38.26	2.3522	9.9	(1,0,-1,4)
41.38	2.1818	2.4	(2,0,-2,3)
42.47	2.1284	7.3	(3,-1,-2,0)
44.75	2.0252	7.6	(2,-1,-1,4)
46.11	1.9686	12.9	(3,-1,-2,2)
47.72	1.9057	26.2	(2,0,-2,4)
48.50	1.8771	2.6	(3,0,-3,0)
51.81	1.7647	4.0	(3,0,-3,2)
53.06	1.7259	1.6	(0,0,0,6)
55.04	1.6684	1.8	(2,0,-2,5)
55.70	1.6502	3.9	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.28488

eV/atom

Energy/atom

-1.88091

eV/atom

Energy above Hull

0.2849

eV/atom

Uncorrected Energy

-1.8809

eV/atom

Volume/atom

23.70

Å³

c/a Ratio

1.5926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0432

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002750

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

3.5724

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2442

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgktl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026673

Reference Citation

The crystal structure and related material properties of RbMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026673, 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_RbMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50231775
_cell_length_b   6.50231721
_cell_length_c   10.35554137
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg14Mo
_chemical_formula_sum   'Rb1 Mg14 Mo1'
_cell_volume   379.17506366
_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  0.17889419  0.83944660  0.12500000  1.0
  Mg  Mg2  1  0.15548018  0.82773959  0.62500000  1.0
  Mg  Mg3  1  0.66055340  0.32110581  0.12500000  1.0
  Mg  Mg4  1  0.67226041  0.34451982  0.62500000  1.0
  Mg  Mg5  1  0.66055340  0.83944660  0.12500000  1.0
  Mg  Mg6  1  0.67226041  0.82773959  0.62500000  1.0
  Mg  Mg7  1  0.33168585  0.16831415  0.40167876  1.0
  Mg  Mg8  1  0.33168585  0.16831415  0.84832124  1.0
  Mg  Mg9  1  0.33168585  0.66337269  0.40167876  1.0
  Mg  Mg10  1  0.33168585  0.66337269  0.84832124  1.0
  Mg  Mg11  1  0.83662731  0.16831415  0.40167876  1.0
  Mg  Mg12  1  0.83662731  0.16831415  0.84832124  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36572170  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88427830  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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