Ba4Pr(RuO4)3

高熵材料 HEA

MP-ID: mp-642358 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba4Pr(RuO4)3

MP-ID

mp-642358

Elements

Sites

Density

6.3243

g/cm³

Volume

933.75

Å³

Cell a

5.9910

Cell b

5.9910

Cell c

30.0244

α Angle

89.07

β Angle

89.07

γ Angle

60.07

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
8.84	10.0064	1.0	(0,0,0,3)
17.30	5.1261	1.3	(1,1,-2,1)
17.36	5.1078	2.5	(1,0,-1,-1)
18.03	4.9209	11.4	(1,0,-1,2)
18.20	4.8732	7.5	(1,1,-2,-2)
20.90	4.2510	3.2	(1,0,-1,-4)
22.54	3.9455	3.7	(1,0,-1,5)
22.87	3.8885	2.0	(1,1,-2,-5)
26.73	3.3356	64.8	(1,1,-2,7)
26.73	3.3355	3.2	(0,0,0,9)
27.09	3.2912	63.4	(1,0,-1,-7)
27.09	3.2912	63.4	(0,1,-1,-7)
29.23	3.0549	39.8	(1,0,-1,8)
29.65	3.0133	16.6	(1,1,-2,-8)
29.79	2.9987	100.0	(1,-1,0,0)
29.83	2.9951	99.6	(2,1,-3,0)
29.83	2.9951	99.6	(1,2,-3,0)
34.23	2.6194	10.7	(1,1,-2,10)
34.66	2.5883	9.5	(1,0,-1,-10)
34.66	2.5883	9.5	(0,1,-1,-10)
35.90	2.5016	2.0	(0,0,0,12)
37.07	2.4250	3.0	(1,0,-1,11)
37.53	2.3967	5.9	(2,2,-4,5)
37.53	2.3965	1.9	(1,1,-2,-11)

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Energy Properties

Formation Energy/atom

-2.46236

eV/atom

Energy/atom

-7.44586

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-7.0337

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

5.0116

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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 (1)

aaaecvef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642358

Reference Citation

The crystal structure and related material properties of Ba4Pr(RuO4)3 were obtained from the Materials Project database (MP-ID: mp-642358, 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   5.99099934
_cell_length_b   5.99099913
_cell_length_c   30.02434551
_cell_angle_alpha   89.06964749
_cell_angle_beta   89.06964862
_cell_angle_gamma   60.07008568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Pr(RuO4)3
_chemical_formula_sum   'Ba12 Pr3 Ru9 O36'
_cell_volume   933.75424435
_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  0.99754800  0.99754800  0.71810100  1.0
  Ba  Ba1  1  0.00245200  0.00245200  0.28189900  1.0
  Ba  Ba2  1  0.00255100  0.00255100  0.13221500  1.0
  Ba  Ba3  1  0.99744900  0.99744900  0.86778500  1.0
  Ba  Ba4  1  0.33663700  0.33663700  0.61462000  1.0
  Ba  Ba5  1  0.66336300  0.66336300  0.38538000  1.0
  Ba  Ba6  1  0.33505000  0.33505000  0.20354100  1.0
  Ba  Ba7  1  0.66611000  0.66611000  0.53566400  1.0
  Ba  Ba8  1  0.33163300  0.33163300  0.05168500  1.0
  Ba  Ba9  1  0.33389000  0.33389000  0.46433600  1.0
  Ba  Ba10  1  0.66836700  0.66836700  0.94831500  1.0
  Ba  Ba11  1  0.66495000  0.66495000  0.79645900  1.0
  Pr  Pr12  1  0.33298700  0.33298700  0.33344700  1.0
  Pr  Pr13  1  0.66701300  0.66701300  0.66655300  1.0
  Pr  Pr14  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru15  1  0.66314600  0.66314600  0.08162600  1.0
  Ru  Ru16  1  0.33268600  0.33268600  0.83340400  1.0
  Ru  Ru17  1  0.99352900  0.99352900  0.41506100  1.0
  Ru  Ru18  1  0.66731400  0.66731400  0.16659600  1.0
  Ru  Ru19  1  0.00647100  0.00647100  0.58493900  1.0
  Ru  Ru20  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru21  1  0.33685400  0.33685400  0.91837400  1.0
  Ru  Ru22  1  0.67109900  0.67109900  0.25152900  1.0
  Ru  Ru23  1  0.32890100  0.32890100  0.74847100  1.0
  O  O24  1  0.15832300  0.15832300  0.53849800  1.0
  O  O25  1  0.50974500  0.97605800  0.12396800  1.0
  O  O26  1  0.85941900  0.85941900  0.62550700  1.0
  O  O27  1  0.49025500  0.02394200  0.87603200  1.0
  O  O28  1  0.17704200  0.17704200  0.79405700  1.0
  O  O29  1  0.01399700  0.48035600  0.71456500  1.0
  O  O30  1  0.51964400  0.98600300  0.28543500  1.0
  O  O31  1  0.65033800  0.18644400  0.95257700  1.0
  O  O32  1  0.64211300  0.17518200  0.79064100  1.0
  O  O33  1  0.47933400  0.47933400  0.70955600  1.0
  O  O34  1  0.17518200  0.64211300  0.79064100  1.0
  O  O35  1  0.81281600  0.81281600  0.04269500  1.0
  O  O36  1  0.32198300  0.85790000  0.61839700  1.0
  O  O37  1  0.82481800  0.35788700  0.20935900  1.0
  O  O38  1  0.52066600  0.52066600  0.29044400  1.0
  O  O39  1  0.69205300  0.15813300  0.54294000  1.0
  O  O40  1  0.84186700  0.30794700  0.45706000  1.0
  O  O41  1  0.98600300  0.51964400  0.28543500  1.0
  O  O42  1  0.14210000  0.67801700  0.38160300  1.0
  O  O43  1  0.18718400  0.18718400  0.95730500  1.0
  O  O44  1  0.02394200  0.49025500  0.87603200  1.0
  O  O45  1  0.97605800  0.50974500  0.12396800  1.0
  O  O46  1  0.51128900  0.51128900  0.12760200  1.0
  O  O47  1  0.34966200  0.81355600  0.04742300  1.0
  O  O48  1  0.35788700  0.82481800  0.20935900  1.0
  O  O49  1  0.15813300  0.69205300  0.54294000  1.0
  O  O50  1  0.85790000  0.32198300  0.61839700  1.0
  O  O51  1  0.14058100  0.14058100  0.37449300  1.0
  O  O52  1  0.48035600  0.01399700  0.71456500  1.0
  O  O53  1  0.18644400  0.65033800  0.95257700  1.0
  O  O54  1  0.82295800  0.82295800  0.20594300  1.0
  O  O55  1  0.81355600  0.34966200  0.04742300  1.0
  O  O56  1  0.48871100  0.48871100  0.87239800  1.0
  O  O57  1  0.67801700  0.14210000  0.38160300  1.0
  O  O58  1  0.84167700  0.84167700  0.46150200  1.0
  O  O59  1  0.30794700  0.84186700  0.45706000  1.0

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