MgRhF6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9927 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

MgRhF6

MP-ID

mp-9927

Elements

Sites

Density

4.1273

g/cm³

Volume

97.04

Å³

Cell a

5.3570

Cell b

5.3570

Cell c

5.3570

α Angle

55.38

β Angle

55.38

γ Angle

55.38

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
19.64	4.5204	53.7	(1,1,1)
21.63	4.1091	89.9	(1,0,0)
21.63	4.1091	45.0	(0,0,1)
24.47	3.6385	100.0	(1,1,0)
24.47	3.6385	100.0	(0,1,1)
24.47	3.6385	100.0	(1,0,1)
33.63	2.6651	29.4	(1,2,1)
33.63	2.6651	29.4	(2,1,1)
33.63	2.6651	29.4	(1,1,2)
36.08	2.4894	9.4	(1,0,-1)
36.08	2.4894	18.9	(1,-1,0)
39.24	2.2958	7.9	(2,2,1)
39.24	2.2958	7.9	(1,2,2)
39.24	2.2958	7.9	(2,1,2)
41.41	2.1806	35.5	(2,1,0)
41.41	2.1806	35.5	(0,2,1)
41.41	2.1806	35.5	(2,0,1)
42.46	2.1292	6.1	(1,1,-1)
42.46	2.1292	6.1	(1,-1,-1)
42.46	2.1292	6.1	(1,-1,1)
44.08	2.0546	21.1	(2,0,0)
44.08	2.0546	10.6	(0,0,2)
50.14	1.8192	16.1	(2,2,0)
50.14	1.8192	16.1	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.56343

eV/atom

Energy/atom

-5.12371

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3655

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9978

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010280

μB/Å³

Elastic Properties

K_VRH

22.148

GPa

G_VRH

21.445

GPa

Young's Modulus E

48.637

GPa

Poisson Ratio ν

0.134

Pugh Ratio K/G

1.033

Vickers Hardness Est.

8.574

GPa

Ductility

Ductile

Anisotropy

6.257

Lame λ

7.851

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

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

1.0237

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9767

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

F-rich Multi-Component

Matrix Element

F · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.2570

Homogeneous Poisson ν

0.1340

Debye Temperature

400.8

Sound Velocity

2,499.7

m/s

Homogeneity

0.1340

Related Tasks

Related computation task IDs (2)

aaaemszl aaaezycp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9927

Reference Citation

The crystal structure and related material properties of MgRhF6 were obtained from the Materials Project database (MP-ID: mp-9927, 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_MgRhF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35697375
_cell_length_b   5.35697482
_cell_length_c   5.35697166
_cell_angle_alpha   55.38240540
_cell_angle_beta   55.38241931
_cell_angle_gamma   55.38238869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRhF6
_chemical_formula_sum   'Mg1 Rh1 F6'
_cell_volume   97.04327302
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh1  1  0.00000000  -0.00000000  -0.00000000  1.0
  F  F2  1  0.38132381  0.10864820  0.75785319  1.0
  F  F3  1  0.10864820  0.75785319  0.38132481  1.0
  F  F4  1  0.24214681  0.61867519  0.89135180  1.0
  F  F5  1  0.89135180  0.24214681  0.61867519  1.0
  F  F6  1  0.61867619  0.89135180  0.24214681  1.0
  F  F7  1  0.75785319  0.38132481  0.10864820  1.0

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