CaRhF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9928 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaRhF6

MP-ID

mp-9928

Elements

Sites

Density

3.7262

g/cm³

Volume

114.52

Å³

Cell a

5.7203

Cell b

5.7210

Cell c

5.7205

α Angle

54.22

β Angle

54.22

γ Angle

54.22

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
18.24	4.8646	41.9	(1,1,1)
20.59	4.3139	33.0	(0,1,0)
20.59	4.3134	33.0	(1,0,0)
20.59	4.3132	33.0	(0,0,1)
23.16	3.8399	100.0	(0,1,1)
23.17	3.8395	100.0	(1,0,1)
23.17	3.8394	99.9	(1,1,0)
31.52	2.8380	37.9	(1,2,1)
31.53	2.8377	37.8	(1,1,2)
31.53	2.8376	37.8	(2,1,1)
34.40	2.6071	12.1	(1,-1,0)
34.40	2.6068	12.1	(0,1,-1)
34.40	2.6067	12.1	(1,0,-1)
36.66	2.4514	3.1	(1,2,2)
36.66	2.4511	3.1	(2,2,1)
36.66	2.4511	3.1	(2,1,2)
36.96	2.4323	1.3	(2,2,2)
39.20	2.2980	23.3	(0,2,1)
39.21	2.2978	1.4	(1,2,0)
39.21	2.2977	1.4	(2,0,1)
39.21	2.2977	1.4	(0,1,2)
39.21	2.2976	23.3	(1,0,2)
39.21	2.2976	23.3	(2,1,0)
40.43	2.2312	1.4	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-2.74316

eV/atom

Energy/atom

-5.35033

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8811

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008730

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

1.7407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

66.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0626

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.613

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

Related Tasks

Related computation task IDs (5)

aaadmioz aaadspfu aaaemfzh aaaerdfy aaafxhcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9928

Reference Citation

The crystal structure and related material properties of CaRhF6 were obtained from the Materials Project database (MP-ID: mp-9928, 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_CaRhF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72026120
_cell_length_b   5.72101269
_cell_length_c   5.72045406
_cell_angle_alpha   54.21665222
_cell_angle_beta   54.21864041
_cell_angle_gamma   54.22352408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRhF6
_chemical_formula_sum   'Ca1 Rh1 F6'
_cell_volume   114.51643938
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh1  1  0.00000000  -0.00000000  -0.00000000  1.0
  F  F2  1  0.37751156  0.07184686  0.78237760  1.0
  F  F3  1  0.07183729  0.78232064  0.37756411  1.0
  F  F4  1  0.21770881  0.62234392  0.92814302  1.0
  F  F5  1  0.92816271  0.21767936  0.62243589  1.0
  F  F6  1  0.62248844  0.92815314  0.21762240  1.0
  F  F7  1  0.78229119  0.37765608  0.07185698  1.0

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