K2RhF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8018 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

K2RhF6

MP-ID

mp-8018

Elements

Sites

Density

3.7864

g/cm³

Volume

129.41

Å³

Cell a

5.6953

Cell b

5.6953

Cell c

4.6070

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
17.98	4.9322	64.3	(1,0,-1,0)
19.27	4.6070	24.6	(0,0,0,1)
26.47	3.3668	100.0	(1,0,-1,1)
31.41	2.8476	45.0	(2,-1,-1,0)
37.12	2.4223	17.5	(2,-1,-1,1)
39.11	2.3035	2.3	(0,0,0,2)
41.53	2.1742	73.4	(2,0,-2,1)
43.35	2.0871	26.4	(1,0,-1,2)
48.85	1.8642	5.0	(2,1,-3,0)
48.85	1.8642	2.5	(3,-1,-2,0)
50.99	1.7909	5.4	(2,-1,-1,2)
52.99	1.7281	26.6	(3,-1,-2,1)
54.51	1.6834	30.3	(2,0,-2,2)
55.93	1.6441	8.4	(3,0,-3,0)
59.72	1.5484	4.5	(3,0,-3,1)
60.27	1.5357	1.4	(0,0,0,3)
63.44	1.4663	3.2	(1,0,-1,3)
64.28	1.4491	6.0	(1,2,-3,2)
64.28	1.4491	12.0	(3,-1,-2,2)
65.56	1.4238	18.0	(4,-2,-2,0)
68.60	1.3680	3.1	(4,-1,-3,0)
69.04	1.3603	4.1	(4,-2,-2,1)
69.55	1.3517	10.9	(2,-1,-1,3)
70.35	1.3382	1.3	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-2.48384

eV/atom

Energy/atom

-4.82990

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.5321

eV/atom

Volume/atom

14.38

Å³

c/a Ratio

0.8089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9981

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

72.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3214

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (5)

aaadncus aaadsljn aaaemmlm aaaetzsa aaafcprh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8018

Reference Citation

The crystal structure and related material properties of K2RhF6 were obtained from the Materials Project database (MP-ID: mp-8018, 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_K2RhF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69526147
_cell_length_b   5.69526162
_cell_length_c   4.60702711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2RhF6
_chemical_formula_sum   'K2 Rh1 F6'
_cell_volume   129.41325174
_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
  K  K0  1  0.33333300  0.66666700  0.71203810  1.0
  K  K1  1  0.66666700  0.33333300  0.28796190  1.0
  Rh  Rh2  1  -0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.83711166  0.16288834  0.77050626  1.0
  F  F4  1  0.83711166  0.67422432  0.77050626  1.0
  F  F5  1  0.32577568  0.16288834  0.77050626  1.0
  F  F6  1  0.16288834  0.83711166  0.22949374  1.0
  F  F7  1  0.16288834  0.32577568  0.22949374  1.0
  F  F8  1  0.67422432  0.83711166  0.22949374  1.0

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