RbAgF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1055491 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

RbAgF3

MP-ID

mp-1055491

Elements

Sites

Density

5.0589

g/cm³

Volume

82.17

Å³

Cell a

4.3522

Cell b

6.1454

Cell c

6.1449

α Angle

119.95

β Angle

90.06

γ Angle

44.91

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
20.41	4.3522	16.4	(1,1,0)
20.41	4.3518	16.4	(0,0,1)
20.47	4.3384	16.3	(0,1,-1)
28.99	3.0796	100.0	(1,1,-1)
29.04	3.0751	99.6	(1,1,1)
29.06	3.0727	99.4	(1,2,-1)
29.06	3.0725	99.4	(1,0,1)
29.06	3.0724	99.4	(0,1,-2)
29.06	3.0724	99.4	(0,1,0)
35.75	2.5113	2.0	(1,2,-2)
35.76	2.5112	2.0	(1,0,0)
35.79	2.5088	1.9	(1,2,0)
35.79	2.5087	1.9	(1,0,2)
41.50	2.1761	76.1	(2,2,0)
41.50	2.1759	76.1	(0,0,2)
41.64	2.1692	75.4	(0,2,-2)
46.64	1.9475	1.6	(2,2,-1)
46.64	1.9474	1.6	(1,1,-2)
46.70	1.9452	1.6	(2,3,-1)
46.70	1.9452	1.6	(2,2,1)
46.70	1.9451	1.6	(2,1,1)
46.70	1.9451	1.6	(1,1,2)
46.70	1.9450	1.6	(0,1,-3)
46.70	1.9450	1.6	(0,1,1)

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Energy Properties

Formation Energy/atom

-2.12928

eV/atom

Energy/atom

-4.04272

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9863

eV/atom

Volume/atom

16.43

Å³

c/a Ratio

1.4119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

70.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3236

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (3)

aaacibko aaaeyqcs aaagazqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1055491

Reference Citation

The crystal structure and related material properties of RbAgF3 were obtained from the Materials Project database (MP-ID: mp-1055491, 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_RbAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35220889
_cell_length_b   6.14536768
_cell_length_c   6.14490424
_cell_angle_alpha   119.94665361
_cell_angle_beta   90.06301513
_cell_angle_gamma   44.90681261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAgF3
_chemical_formula_sum   'Rb1 Ag1 F3'
_cell_volume   82.16833244
_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
  Rb  Rb0  1  0.49692821  0.50153320  0.00153420  1.0
  Ag  Ag1  1  0.99881006  0.50059914  0.50059552  1.0
  F  F2  1  0.49867731  0.00057675  0.00057890  1.0
  F  F3  1  0.49865435  0.50076565  0.50076673  1.0
  F  F4  1  0.49992808  0.00002926  0.50002765  1.0

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