RbHfMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017066 · Space group: Amm2 (#38)
Basic Information
Formula
RbHfMg6
MP-ID
mp-1017066
Elements
3
Sites
16
Density
3.1526
g/cm³
Volume
431.69
ų
Cell a
4.6081
Å
Cell b
9.6604
Å
Cell c
9.6974
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.94 | 6.8440 | 31.6 | (0,1,1) |
| 18.30 | 4.8487 | 28.0 | (0,0,2) |
| 18.37 | 4.8302 | 27.7 | (0,2,0) |
| 19.26 | 4.6081 | 23.9 | (1,0,0) |
| 23.27 | 3.8224 | 6.2 | (1,1,1) |
| 26.04 | 3.4220 | 25.3 | (0,2,2) |
| 26.69 | 3.3403 | 21.2 | (1,0,2) |
| 26.74 | 3.3342 | 21.1 | (1,2,0) |
| 29.13 | 3.0654 | 1.9 | (0,1,3) |
| 29.22 | 3.0561 | 2.0 | (0,3,1) |
| 32.59 | 2.7473 | 100.0 | (1,2,2) |
| 35.16 | 2.5523 | 5.7 | (1,1,3) |
| 35.24 | 2.5469 | 5.7 | (1,3,1) |
| 37.08 | 2.4243 | 16.9 | (0,0,4) |
| 37.23 | 2.4151 | 16.7 | (0,4,0) |
| 39.10 | 2.3041 | 15.8 | (2,0,0) |
| 41.35 | 2.1837 | 3.8 | (2,1,1) |
| 41.68 | 2.1667 | 6.1 | (0,2,4) |
| 41.78 | 2.1618 | 6.0 | (0,4,2) |
| 42.12 | 2.1455 | 7.5 | (1,0,4) |
| 42.25 | 2.1391 | 7.5 | (1,4,0) |
| 43.49 | 2.0811 | 6.2 | (2,0,2) |
| 43.52 | 2.0796 | 6.2 | (2,2,0) |
| 44.30 | 2.0445 | 5.6 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.32606
eV/atom
Energy/atom
-2.26401
eV/atom
Energy above Hull
0.3261
eV/atom
Uncorrected Energy
-2.2640
eV/atom
Volume/atom
26.98
ų
c/a Ratio
2.1044
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
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
1.6257
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.684%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1616
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.930
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017066
Reference Citation
The crystal structure and related material properties of RbHfMg6 were obtained from the Materials Project database (MP-ID: mp-1017066, 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_RbHfMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60814200
_cell_length_b 9.66041000
_cell_length_c 9.69734800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHfMg6
_chemical_formula_sum 'Rb2 Hf2 Mg12'
_cell_volume 431.69239040
_cell_formula_units_Z 2
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 0.50000000 0.36999800 0.50000000 1.0
Rb Rb1 1 0.50000000 0.86999800 0.00000000 1.0
Hf Hf2 1 0.50000000 0.87508100 0.50000000 1.0
Hf Hf3 1 0.50000000 0.37508100 0.00000000 1.0
Mg Mg4 1 0.50000000 0.12432100 0.24384300 1.0
Mg Mg5 1 0.50000000 0.12432100 0.75615700 1.0
Mg Mg6 1 0.00000000 0.87773300 0.28170800 1.0
Mg Mg7 1 0.00000000 0.87773300 0.71829200 1.0
Mg Mg8 1 0.00000000 0.09351900 0.50000000 1.0
Mg Mg9 1 0.00000000 0.65729700 0.50000000 1.0
Mg Mg10 1 0.50000000 0.62432100 0.74384300 1.0
Mg Mg11 1 0.50000000 0.62432100 0.25615700 1.0
Mg Mg12 1 0.00000000 0.37773300 0.78170800 1.0
Mg Mg13 1 0.00000000 0.37773300 0.21829200 1.0
Mg Mg14 1 0.00000000 0.59351900 0.00000000 1.0
Mg Mg15 1 0.00000000 0.15729700 0.00000000 1.0
