RbMg14FeO16

High-Entropy Materials HEA

MP-ID: mp-1035591 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

RbMg14FeO16

MP-ID

mp-1035591

Elements

Sites

Density

3.6786

g/cm³

Volume

332.94

Å³

Cell a

8.7072

Cell b

8.7072

Cell c

4.3915

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.39	6.1569	15.3	(1,1,0)
20.22	4.3915	5.2	(0,0,1)
20.40	4.3536	10.9	(2,0,0)
24.90	3.5752	12.0	(1,1,1)
28.88	3.0918	9.2	(2,0,1)
29.01	3.0785	4.9	(2,2,0)
30.81	2.9024	1.6	(3,0,0)
32.52	2.7535	8.3	(3,1,0)
35.62	2.5208	33.3	(2,2,1)
37.23	2.4150	1.7	(3,2,0)
38.59	2.3328	7.9	(3,1,1)
41.11	2.1957	53.0	(0,0,2)
41.48	2.1768	100.0	(4,0,0)
42.73	2.1161	1.4	(3,2,1)
43.77	2.0682	1.9	(1,1,2)
44.13	2.0523	2.7	(3,3,0)
46.31	1.9605	2.4	(2,0,2)
46.57	1.9504	1.8	(4,0,1)
46.65	1.9470	1.8	(4,2,0)
48.99	1.8593	2.0	(3,3,1)
51.09	1.7876	1.9	(2,2,2)
51.33	1.7799	2.9	(4,2,1)
53.37	1.7167	3.7	(3,1,2)
57.94	1.5915	2.3	(5,1,1)

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Energy Properties

Formation Energy/atom

-2.67502

eV/atom

Energy/atom

-6.15767

eV/atom

Energy above Hull

0.2050

eV/atom

Uncorrected Energy

-5.7437

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

0.5044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

17.4900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0715

smaller = more stable mixing

VEC

3.156

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.219

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxyl aaacgycu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035591

Reference Citation

The crystal structure and related material properties of RbMg14FeO16 were obtained from the Materials Project database (MP-ID: mp-1035591, 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_RbMg14FeO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70722995
_cell_length_b   8.70722995
_cell_length_c   4.39146085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg14FeO16
_chemical_formula_sum   'Rb1 Mg14 Fe1 O16'
_cell_volume   332.94235202
_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  -0.00000000  1.0
  Mg  Mg1  1  -0.00000000  0.50000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg3  1  -0.00000000  0.25134681  0.50000000  1.0
  Mg  Mg4  1  -0.00000000  0.74865319  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24163922  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75836078  0.50000000  1.0
  Mg  Mg7  1  0.25134681  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.24163922  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.74865319  -0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.75836078  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.24950372  0.24950372  -0.00000000  1.0
  Mg  Mg12  1  0.24950372  0.75049628  0.00000000  1.0
  Mg  Mg13  1  0.75049628  0.24950372  -0.00000000  1.0
  Mg  Mg14  1  0.75049628  0.75049628  0.00000000  1.0
  Fe  Fe15  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O16  1  0.23899592  -0.00000000  -0.00000000  1.0
  O  O17  1  0.21936382  0.50000000  -0.00000000  1.0
  O  O18  1  0.76100408  0.00000000  0.00000000  1.0
  O  O19  1  0.78063618  0.50000000  -0.00000000  1.0
  O  O20  1  0.24882831  0.24882831  0.50000000  1.0
  O  O21  1  0.24882831  0.75117169  0.50000000  1.0
  O  O22  1  0.75117169  0.24882831  0.50000000  1.0
  O  O23  1  0.75117169  0.75117169  0.50000000  1.0
  O  O24  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  -0.00000000  0.23899592  0.00000000  1.0
  O  O29  1  -0.00000000  0.76100408  -0.00000000  1.0
  O  O30  1  0.50000000  0.21936382  -0.00000000  1.0
  O  O31  1  0.50000000  0.78063618  0.00000000  1.0

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