Ba4Er(RuO4)3

High-Entropy Materials HEA

MP-ID: mp-984788 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ba4Er(RuO4)3

MP-ID

mp-984788

Elements

Sites

Density

6.7499

g/cm³

Volume

298.11

Å³

Cell a

10.3757

Cell b

10.3757

Cell c

10.3757

α Angle

33.20

β Angle

33.20

γ Angle

33.20

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.31	4.8466	9.5	(1,1,0)
21.11	4.2082	1.0	(2,1,1)
23.00	3.8664	1.3	(2,1,2)
27.45	3.2498	61.2	(3,2,2)
29.91	2.9873	5.6	(3,3,2)
29.91	2.9873	11.1	(3,2,3)
30.15	2.9641	100.0	(1,0,-1)
35.19	2.5503	17.3	(4,3,3)
36.70	2.4487	1.1	(4,4,4)
37.97	2.3697	2.0	(4,4,3)
38.26	2.3524	5.8	(3,1,1)
41.22	2.1900	35.6	(3,3,1)
42.99	2.1041	8.5	(4,2,2)
43.76	2.0687	2.0	(5,4,4)
46.35	1.9590	1.1	(5,5,5)
46.76	1.9428	13.5	(5,5,4)
47.00	1.9332	3.9	(4,4,2)
47.00	1.9332	7.7	(4,2,4)
47.25	1.9238	1.1	(2,1,-1)
49.23	1.8509	1.5	(5,3,3)
51.91	1.7614	20.5	(4,2,1)
53.40	1.7158	4.1	(4,3,1)
53.40	1.7158	2.1	(4,1,3)
53.55	1.7113	19.9	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.52914

eV/atom

Energy/atom

-7.50126

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-7.0891

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.628%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0600

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmdua aaadrkuj aaadzeyg aaaeskve aaafwurg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984788

Reference Citation

The crystal structure and related material properties of Ba4Er(RuO4)3 were obtained from the Materials Project database (MP-ID: mp-984788, 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_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37570492
_cell_length_b   10.37570492
_cell_length_c   10.37570468
_cell_angle_alpha   33.19852556
_cell_angle_beta   33.19852556
_cell_angle_gamma   33.19852255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Er(RuO4)3
_chemical_formula_sum   'Ba4 Er1 Ru3 O12'
_cell_volume   298.10902963
_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
  Ba  Ba0  1  0.28602000  0.28602000  0.28602000  1.0
  Ba  Ba1  1  0.71398000  0.71398000  0.71398100  1.0
  Ba  Ba2  1  0.12875400  0.12875400  0.12875400  1.0
  Ba  Ba3  1  0.87124600  0.87124600  0.87124700  1.0
  Er  Er4  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru5  1  0.41334200  0.41334200  0.41334200  1.0
  Ru  Ru6  1  0.58665800  0.58665800  0.58665900  1.0
  Ru  Ru7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.78253500  0.30566100  0.78253600  1.0
  O  O9  1  0.78253600  0.78253600  0.30566100  1.0
  O  O10  1  0.30566100  0.78253500  0.78253600  1.0
  O  O11  1  0.69433900  0.21746500  0.21746400  1.0
  O  O12  1  0.21746400  0.21746400  0.69434000  1.0
  O  O13  1  0.21746500  0.69433900  0.21746400  1.0
  O  O14  1  0.61264700  0.14690700  0.61264700  1.0
  O  O15  1  0.61264800  0.61264800  0.14690600  1.0
  O  O16  1  0.14690700  0.61264700  0.61264700  1.0
  O  O17  1  0.85309200  0.38735300  0.38735400  1.0
  O  O18  1  0.38735200  0.38735200  0.85309500  1.0
  O  O19  1  0.38735300  0.85309200  0.38735400  1.0

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