Ba4Pr(RuO4)3

High-Entropy Materials HEA

MP-ID: mp-915377 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba4Pr(RuO4)3

MP-ID

mp-915377

Elements

Sites

Density

6.3012

g/cm³

Volume

937.18

Å³

Cell a

5.9888

Cell b

5.9888

Cell c

30.1800

α Angle

88.42

β Angle

88.42

γ Angle

60.03

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
8.79	10.0549	1.0	(0,0,0,3)
17.39	5.0986	1.1	(1,0,-1,-1)
18.00	4.9293	5.3	(1,0,-1,2)
18.27	4.8546	4.2	(1,1,-2,-2)
20.94	4.2424	2.4	(1,0,-1,-4)
22.43	3.9645	1.7	(1,0,-1,5)
26.48	3.3666	32.2	(1,1,-2,7)
26.60	3.3516	1.6	(0,0,0,9)
27.11	3.2891	62.8	(1,0,-1,-7)
29.06	3.0733	23.8	(1,0,-1,8)
29.74	3.0041	8.7	(1,1,-2,-8)
29.83	2.9956	50.3	(1,-1,0,0)
29.85	2.9933	100.0	(2,1,-3,0)
33.91	2.6439	5.1	(1,1,-2,10)
34.64	2.5898	7.9	(1,0,-1,-10)
36.83	2.4404	1.1	(1,0,-1,11)
37.33	2.4091	3.0	(2,2,-4,5)
37.98	2.3691	5.1	(2,0,-2,-5)
39.82	2.2637	1.4	(2,1,-3,9)
40.30	2.2379	18.3	(2,0,-2,7)
40.30	2.2379	18.3	(0,2,-2,7)
41.21	2.1904	18.5	(2,2,-4,-7)
41.66	2.1682	5.5	(2,2,-4,8)
42.16	2.1434	1.8	(1,1,-2,13)

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Energy Properties

Formation Energy/atom

-2.46520

eV/atom

Energy/atom

-7.44870

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-7.0365

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

5.0394

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9834

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013850

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

58.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0674

smaller = more stable mixing

VEC

4.150

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 (2)

aaadrppl aaaebgzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-915377

Reference Citation

The crystal structure and related material properties of Ba4Pr(RuO4)3 were obtained from the Materials Project database (MP-ID: mp-915377, 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_Ba4Pr(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98880050
_cell_length_b   5.98879989
_cell_length_c   30.17999223
_cell_angle_alpha   88.42359264
_cell_angle_beta   88.42359319
_cell_angle_gamma   60.02536880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Pr(RuO4)3
_chemical_formula_sum   'Ba12 Pr3 Ru9 O36'
_cell_volume   937.17583793
_cell_formula_units_Z   3
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  0.99654300  0.99654300  0.72032500  1.0
  Ba  Ba1  1  0.00345700  0.00345700  0.27967500  1.0
  Ba  Ba2  1  0.00010000  0.00010000  0.13062100  1.0
  Ba  Ba3  1  0.99990000  0.99990000  0.86937900  1.0
  Ba  Ba4  1  0.33860700  0.33860700  0.61312700  1.0
  Ba  Ba5  1  0.66139300  0.66139300  0.38687300  1.0
  Ba  Ba6  1  0.33283900  0.33283900  0.20280900  1.0
  Ba  Ba7  1  0.66663400  0.66663400  0.53600000  1.0
  Ba  Ba8  1  0.32945000  0.32945000  0.05381000  1.0
  Ba  Ba9  1  0.33336600  0.33336600  0.46400000  1.0
  Ba  Ba10  1  0.67055000  0.67055000  0.94619000  1.0
  Ba  Ba11  1  0.66716100  0.66716100  0.79719100  1.0
  Pr  Pr12  1  0.33214200  0.33214200  0.33324200  1.0
  Pr  Pr13  1  0.66785800  0.66785800  0.66675800  1.0
  Pr  Pr14  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru15  1  0.65814600  0.65814600  0.08183900  1.0
  Ru  Ru16  1  0.33374000  0.33374000  0.83324400  1.0
  Ru  Ru17  1  0.98976600  0.98976600  0.41514200  1.0
  Ru  Ru18  1  0.66626000  0.66626000  0.16675600  1.0
  Ru  Ru19  1  0.01023400  0.01023400  0.58485800  1.0
  Ru  Ru20  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru21  1  0.34185400  0.34185400  0.91816100  1.0
  Ru  Ru22  1  0.67475100  0.67475100  0.25151800  1.0
  Ru  Ru23  1  0.32524900  0.32524900  0.74848200  1.0
  O  O24  1  0.15870700  0.15870700  0.53716600  1.0
  O  O25  1  0.50925000  0.97222600  0.12365500  1.0
  O  O26  1  0.86464100  0.86464100  0.62649900  1.0
  O  O27  1  0.49075000  0.02777400  0.87634500  1.0
  O  O28  1  0.17554300  0.17554300  0.79563300  1.0
  O  O29  1  0.00520600  0.47471400  0.71615800  1.0
  O  O30  1  0.52528600  0.99479400  0.28384200  1.0
  O  O31  1  0.66124600  0.19215000  0.95042200  1.0
  O  O32  1  0.63969900  0.17684100  0.79011400  1.0
  O  O33  1  0.47242700  0.47242700  0.70710600  1.0
  O  O34  1  0.17684100  0.63969900  0.79011400  1.0
  O  O35  1  0.80550700  0.80550700  0.04101000  1.0
  O  O36  1  0.33096100  0.86176400  0.61665200  1.0
  O  O37  1  0.82315900  0.36030100  0.20988600  1.0
  O  O38  1  0.52757300  0.52757300  0.29289400  1.0
  O  O39  1  0.69474600  0.15808000  0.54332400  1.0
  O  O40  1  0.84192000  0.30525400  0.45667600  1.0
  O  O41  1  0.99479400  0.52528600  0.28384200  1.0
  O  O42  1  0.13823700  0.66903900  0.38334800  1.0
  O  O43  1  0.19449300  0.19449300  0.95899000  1.0
  O  O44  1  0.02777400  0.49075000  0.87634500  1.0
  O  O45  1  0.97222600  0.50925000  0.12365500  1.0
  O  O46  1  0.50814200  0.50814200  0.12907100  1.0
  O  O47  1  0.33875400  0.80785000  0.04957800  1.0
  O  O48  1  0.36030100  0.82315900  0.20988600  1.0
  O  O49  1  0.15808000  0.69474600  0.54332400  1.0
  O  O50  1  0.86176400  0.33096100  0.61665200  1.0
  O  O51  1  0.13535900  0.13535900  0.37350100  1.0
  O  O52  1  0.47471400  0.00520600  0.71615800  1.0
  O  O53  1  0.19215000  0.66124600  0.95042200  1.0
  O  O54  1  0.82445700  0.82445700  0.20436700  1.0
  O  O55  1  0.80785000  0.33875400  0.04957800  1.0
  O  O56  1  0.49185800  0.49185800  0.87092900  1.0
  O  O57  1  0.66903900  0.13823700  0.38334800  1.0
  O  O58  1  0.84129300  0.84129300  0.46283400  1.0
  O  O59  1  0.30525400  0.84192000  0.45667600  1.0

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