RbFe3O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-769468 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

RbFe3O5

MP-ID

mp-769468

Elements

Sites

Density

4.7748

g/cm³

Volume

463.23

Å³

Cell a

3.1132

Cell b

9.5793

Cell c

15.5330

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
10.85	8.1535	54.6	(0,1,1)
11.39	7.7665	2.2	(0,0,2)
18.52	4.7896	3.7	(0,2,0)
19.39	4.5770	3.7	(0,2,1)
19.49	4.5549	3.0	(0,1,3)
22.90	3.8832	18.5	(0,0,4)
25.33	3.5160	1.6	(0,2,3)
28.54	3.1277	100.0	(0,3,1)
29.26	3.0525	12.2	(1,0,1)
29.62	3.0164	35.5	(0,2,4)
30.24	2.9551	97.5	(0,1,5)
30.26	2.9532	39.1	(0,3,2)
30.74	2.9084	2.1	(1,1,1)
32.36	2.7666	73.8	(1,1,2)
32.96	2.7178	22.9	(0,3,3)
33.59	2.6681	2.1	(1,0,3)
34.36	2.6103	15.4	(1,2,0)
34.41	2.6064	2.0	(0,2,5)
34.65	2.5888	16.1	(0,0,6)
34.91	2.5702	58.2	(1,1,3)
35.93	2.4992	2.0	(0,1,6)
36.31	2.4743	38.7	(1,2,2)
36.43	2.4664	9.3	(0,3,4)
38.63	2.3308	85.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.66357

eV/atom

Energy/atom

-7.34473

eV/atom

Energy above Hull

0.0725

eV/atom

Uncorrected Energy

-6.2111

eV/atom

Volume/atom

12.87

Å³

c/a Ratio

4.9893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

60.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.129530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9703

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

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaadrtau aaadzrud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769468

Reference Citation

The crystal structure and related material properties of RbFe3O5 were obtained from the Materials Project database (MP-ID: mp-769468, 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_RbFe3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11323700
_cell_length_b   9.57926300
_cell_length_c   15.53296100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbFe3O5
_chemical_formula_sum   'Rb4 Fe12 O20'
_cell_volume   463.23197802
_cell_formula_units_Z   4
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  0.00000000  0.72101600  0.37794300  1.0
  Rb  Rb1  1  0.50000000  0.27898400  0.87794300  1.0
  Rb  Rb2  1  0.00000000  0.21924100  0.12049400  1.0
  Rb  Rb3  1  0.50000000  0.78075900  0.62049400  1.0
  Fe  Fe4  1  0.00000000  0.64136700  0.83556100  1.0
  Fe  Fe5  1  0.50000000  0.60709700  0.01027600  1.0
  Fe  Fe6  1  0.00000000  0.57226200  0.17991700  1.0
  Fe  Fe7  1  0.50000000  0.42773800  0.67991700  1.0
  Fe  Fe8  1  0.00000000  0.39290300  0.51027600  1.0
  Fe  Fe9  1  0.50000000  0.35863300  0.33556100  1.0
  Fe  Fe10  1  0.00000000  0.14021600  0.66421800  1.0
  Fe  Fe11  1  0.50000000  0.10457500  0.48955800  1.0
  Fe  Fe12  1  0.00000000  0.07113000  0.31987300  1.0
  Fe  Fe13  1  0.50000000  0.92887000  0.81987300  1.0
  Fe  Fe14  1  0.00000000  0.89542500  0.98955800  1.0
  Fe  Fe15  1  0.50000000  0.85978400  0.16421800  1.0
  O  O16  1  0.00000000  0.73212200  0.07529700  1.0
  O  O17  1  0.50000000  0.68657800  0.22694500  1.0
  O  O18  1  0.50000000  0.55654500  0.78034800  1.0
  O  O19  1  0.00000000  0.52857500  0.94439700  1.0
  O  O20  1  0.00000000  0.51938400  0.61065400  1.0
  O  O21  1  0.50000000  0.48061600  0.11065400  1.0
  O  O22  1  0.50000000  0.47142500  0.44439700  1.0
  O  O23  1  0.00000000  0.44345500  0.28034800  1.0
  O  O24  1  0.00000000  0.31342200  0.72694500  1.0
  O  O25  1  0.50000000  0.26787800  0.57529700  1.0
  O  O26  1  0.00000000  0.22786000  0.42292600  1.0
  O  O27  1  0.50000000  0.18538000  0.27146800  1.0
  O  O28  1  0.50000000  0.05696300  0.72107800  1.0
  O  O29  1  0.00000000  0.02551600  0.55545300  1.0
  O  O30  1  0.00000000  0.01592500  0.89315300  1.0
  O  O31  1  0.50000000  0.98407500  0.39315300  1.0
  O  O32  1  0.50000000  0.97448400  0.05545300  1.0
  O  O33  1  0.00000000  0.94303700  0.22107800  1.0
  O  O34  1  0.00000000  0.81462000  0.77146800  1.0
  O  O35  1  0.50000000  0.77214000  0.92292600  1.0

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