RbAgF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867844 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

RbAgF3

MP-ID

mp-867844

Elements

Sites

Density

5.3343

g/cm³

Volume

77.93

Å³

Cell a

4.2951

Cell b

4.2951

Cell c

4.3644

α Angle

90.00

β Angle

90.00

γ Angle

104.57

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.35	4.3644	4.4	(0,0,1)
21.37	4.1571	7.8	(1,0,0)
26.23	3.3976	34.3	(1,-1,0)
29.68	3.0101	100.0	(1,0,1)
33.42	2.6810	1.3	(1,-1,1)
34.12	2.6276	17.2	(1,1,0)
41.38	2.1822	20.4	(0,0,2)
43.51	2.0801	1.1	(2,-1,0)
43.54	2.0785	34.9	(2,0,0)
47.03	1.9322	1.6	(1,0,2)
48.48	1.8777	25.2	(2,-1,1)
48.51	1.8766	1.5	(2,0,1)
49.65	1.8361	11.7	(1,-1,2)
53.98	1.6988	8.8	(2,-2,0)
54.67	1.6788	8.8	(1,1,2)
58.37	1.5811	14.4	(2,1,1)
61.62	1.5051	22.7	(2,0,2)
65.42	1.4266	5.1	(3,-1,0)
68.31	1.3732	9.0	(1,0,3)
70.21	1.3405	7.5	(2,-2,2)
71.42	1.3207	7.9	(3,0,1)
71.86	1.3138	3.5	(2,2,0)
75.46	1.2598	6.8	(3,-2,1)
77.97	1.2254	3.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-2.01489

eV/atom

Energy/atom

-3.92833

eV/atom

Energy above Hull

0.1144

eV/atom

Uncorrected Energy

-3.6511

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

1.0161

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.458

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (5)

aaaddaxf aaadnvhk aaadwcnk aaaetgxw aaafiztv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867844

Reference Citation

The crystal structure and related material properties of RbAgF3 were obtained from the Materials Project database (MP-ID: mp-867844, 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_RbAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29512769
_cell_length_b   4.29512769
_cell_length_c   4.36442700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.56623398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAgF3
_chemical_formula_sum   'Rb1 Ag1 F3'
_cell_volume   77.92751683
_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  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.50000000  0.00000000  0.00000000  1.0
  F  F3  1  0.00000000  0.50000000  0.00000000  1.0
  F  F4  1  0.00000000  0.00000000  0.50000000  1.0

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