SrRuF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202104 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

SrRuF6

MP-ID

mp-3202104

Elements

Sites

Density

3.9361

g/cm³

Volume

127.69

Å³

Cell a

5.9312

Cell b

5.9312

Cell c

5.9312

α Angle

54.24

β Angle

54.24

γ Angle

54.24

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
17.59	5.0431	3.8	(1,1,1)
19.85	4.4734	4.2	(1,0,0)
19.85	4.4734	2.1	(0,0,1)
22.33	3.9816	100.0	(1,0,1)
22.33	3.9816	50.0	(1,1,0)
30.38	2.9424	63.0	(2,1,1)
33.14	2.7036	8.4	(1,-1,0)
33.14	2.7036	16.8	(1,0,-1)
35.60	2.5216	2.5	(2,2,2)
37.75	2.3828	16.4	(2,1,0)
40.32	2.2367	8.9	(0,2,0)
40.32	2.2367	17.9	(2,0,0)
45.57	1.9908	19.2	(2,2,0)
49.43	1.8440	33.2	(3,2,1)
49.43	1.8440	16.6	(2,1,3)
52.16	1.7536	7.9	(3,3,2)
52.16	1.7536	3.9	(3,2,3)
53.15	1.7234	8.0	(2,-1,1)
53.15	1.7234	15.9	(2,1,-1)
57.49	1.6031	9.6	(3,0,1)
57.49	1.6031	12.4	(3,1,0)
59.19	1.5609	12.3	(2,-1,-1)
59.19	1.5609	6.1	(1,1,-2)
63.20	1.4712	2.9	(2,4,2)

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Energy Properties

Formation Energy/atom

-2.78338

eV/atom

Energy/atom

-10.19918

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.1992

eV/atom

Volume/atom

15.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015660

μB/Å³

Elastic Properties

Elastic data not available

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

67.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0873

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

F-rich Multi-Component

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (1)

aaahaevw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202104

Reference Citation

The crystal structure and related material properties of SrRuF6 were obtained from the Materials Project database (MP-ID: mp-3202104, 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_SrRuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93116143
_cell_length_b   5.93116163
_cell_length_c   5.93116088
_cell_angle_alpha   54.23647430
_cell_angle_beta   54.23647346
_cell_angle_gamma   54.23647943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrRuF6
_chemical_formula_sum   'Sr1 Ru1 F6'
_cell_volume   127.69376141
_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
  Sr  Sr0  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.62744509  0.94156610  0.21335586  1.0
  F  F3  1  0.94156610  0.21335586  0.62744510  1.0
  F  F4  1  0.78664414  0.37255490  0.05843390  1.0
  F  F5  1  0.05843390  0.78664414  0.37255490  1.0
  F  F6  1  0.37255491  0.05843390  0.78664414  1.0
  F  F7  1  0.21335586  0.62744510  0.94156610  1.0

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