RbHfMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026594 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

RbHfMg14

MP-ID

mp-1026594

Elements

Sites

Density

2.5438

g/cm³

Volume

394.42

Å³

Cell a

6.6349

Cell b

6.6349

Cell c

10.3458

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
8.55	10.3458	23.2	(0,0,0,1)
15.42	5.7460	54.0	(1,0,-1,0)
15.42	5.7460	27.0	(0,1,-1,0)
17.14	5.1729	22.8	(0,0,0,2)
17.66	5.0232	15.4	(1,0,-1,1)
17.66	5.0232	7.7	(0,1,-1,1)
23.14	3.8445	70.0	(1,0,-1,2)
26.88	3.3174	23.4	(2,-1,-1,0)
28.25	3.1590	6.3	(2,-1,-1,1)
30.23	2.9569	5.4	(1,0,-1,3)
31.13	2.8730	47.4	(2,0,-2,0)
32.05	2.7925	29.4	(2,-1,-1,2)
32.34	2.7682	4.5	(2,0,-2,1)
34.68	2.5865	34.1	(0,0,0,4)
35.75	2.5116	100.0	(2,0,-2,2)
35.75	2.5116	50.0	(0,2,-2,2)
37.62	2.3908	4.8	(2,-1,-1,3)
38.16	2.3585	17.6	(1,0,-1,4)
40.88	2.2074	4.5	(2,0,-2,3)
41.58	2.1718	15.8	(3,-1,-2,0)
42.53	2.1255	5.4	(3,-1,-2,1)
43.75	2.0692	1.1	(0,0,0,5)
44.41	2.0398	12.5	(2,-1,-1,4)
45.29	2.0025	14.2	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.20590

eV/atom

Energy/atom

-1.90437

eV/atom

Energy above Hull

0.2059

eV/atom

Uncorrected Energy

-1.9044

eV/atom

Volume/atom

24.65

Å³

c/a Ratio

1.5593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0483

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

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

1.6535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1185

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.685

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026594

Reference Citation

The crystal structure and related material properties of RbHfMg14 were obtained from the Materials Project database (MP-ID: mp-1026594, 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_RbHfMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63486784
_cell_length_b   6.63486726
_cell_length_c   10.34580731
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbHfMg14
_chemical_formula_sum   'Rb1 Hf1 Mg14'
_cell_volume   394.42053662
_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
  Hf  Hf1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.17304439  0.83652169  0.12500000  1.0
  Mg  Mg3  1  0.16805812  0.83402856  0.62500000  1.0
  Mg  Mg4  1  0.66347831  0.32695561  0.12500000  1.0
  Mg  Mg5  1  0.66597144  0.33194188  0.62500000  1.0
  Mg  Mg6  1  0.66347831  0.83652169  0.12500000  1.0
  Mg  Mg7  1  0.66597144  0.83402856  0.62500000  1.0
  Mg  Mg8  1  0.33697181  0.16302819  0.38921668  1.0
  Mg  Mg9  1  0.33697181  0.16302819  0.86078332  1.0
  Mg  Mg10  1  0.33697181  0.67394463  0.38921668  1.0
  Mg  Mg11  1  0.33697181  0.67394463  0.86078332  1.0
  Mg  Mg12  1  0.82605537  0.16302819  0.38921668  1.0
  Mg  Mg13  1  0.82605537  0.16302819  0.86078332  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37297144  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87702856  1.0

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