Ca3Pr(RuO3)8

High-Entropy Materials HEA

MP-ID: mp-3295563 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca3Pr(RuO3)8

MP-ID

mp-3295563

Elements

Sites

Density

5.6864

g/cm³

Volume

424.50

Å³

Cell a

5.3224

Cell b

7.3763

Cell c

10.8127

α Angle

90.00

β Angle

89.98

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
8.18	10.8127	16.4	(0,0,1)
12.00	7.3763	6.7	(0,1,0)
14.54	6.0935	10.2	(0,1,1)
16.40	5.4063	3.2	(0,0,2)
16.66	5.3224	4.3	(1,0,0)
18.58	4.7759	33.3	(1,0,1)
18.58	4.7746	38.7	(1,0,-1)
20.37	4.3605	17.5	(0,1,2)
20.58	4.3161	10.2	(1,1,0)
22.17	4.0090	6.8	(1,1,1)
22.18	4.0082	9.3	(1,1,-1)
23.45	3.7935	8.5	(1,0,2)
23.46	3.7922	31.3	(1,0,-2)
24.13	3.6882	78.8	(0,2,0)
24.70	3.6042	1.8	(0,0,3)
25.52	3.4907	3.5	(0,2,1)
26.42	3.3735	2.8	(1,1,2)
26.43	3.3726	5.2	(1,1,-2)
27.54	3.2383	3.0	(0,1,3)
29.31	3.0467	27.4	(0,2,2)
29.46	3.0315	2.2	(1,2,0)
29.94	2.9849	87.3	(1,0,3)
29.95	2.9838	76.6	(1,0,-3)
30.63	2.9191	100.0	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.71998

eV/atom

Energy/atom

-12.75487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7549

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

2.0315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2284

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

4.3488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8313

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295563

Reference Citation

The crystal structure and related material properties of Ca3Pr(RuO3)8 were obtained from the Materials Project database (MP-ID: mp-3295563, 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_Ca3Pr(RuO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32241277
_cell_length_b   7.37632643
_cell_length_c   10.81268700
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.97900771
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pr(RuO3)8
_chemical_formula_sum   'Ca3 Pr1 Ru8 O24'
_cell_volume   424.50448352
_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
  Ca  Ca0  1  0.95319368  0.25000000  0.45599788  1.0
  Ca  Ca1  1  0.54633875  0.25000000  0.95249429  1.0
  Ca  Ca2  1  0.04717413  0.75000000  0.54546962  1.0
  Pr  Pr3  1  0.45611737  0.75000000  0.04610127  1.0
  Ru  Ru4  1  0.55935528  0.49922401  0.63968617  1.0
  Ru  Ru5  1  0.05797309  0.49823184  0.85819671  1.0
  Ru  Ru6  1  0.44089439  0.00026800  0.36247421  1.0
  Ru  Ru7  1  0.94335187  0.00513552  0.14046029  1.0
  Ru  Ru8  1  0.05797309  0.00176816  0.85819671  1.0
  Ru  Ru9  1  0.55935528  0.00077599  0.63968617  1.0
  Ru  Ru10  1  0.94335187  0.49486448  0.14046029  1.0
  Ru  Ru11  1  0.44089439  0.49973200  0.36247421  1.0
  O  O12  1  0.67638537  0.25000000  0.62527816  1.0
  O  O13  1  0.17196049  0.75000000  0.87514980  1.0
  O  O14  1  0.32524512  0.75000000  0.37438571  1.0
  O  O15  1  0.82274422  0.25000000  0.12511359  1.0
  O  O16  1  0.44028756  0.75000000  0.64645110  1.0
  O  O17  1  0.93948151  0.25000000  0.85258934  1.0
  O  O18  1  0.56069116  0.25000000  0.35495939  1.0
  O  O19  1  0.05505972  0.75000000  0.14619814  1.0
  O  O20  1  0.13573593  0.43615728  0.28191018  1.0
  O  O21  1  0.63419023  0.56111539  0.21798723  1.0
  O  O22  1  0.86543435  0.93577296  0.71688945  1.0
  O  O23  1  0.36518403  0.06288539  0.78162076  1.0
  O  O24  1  0.77511832  0.96019399  0.97681621  1.0
  O  O25  1  0.27525431  0.04362677  0.52300280  1.0
  O  O26  1  0.22704365  0.45532615  0.02331836  1.0
  O  O27  1  0.72312601  0.54398111  0.47754496  1.0
  O  O28  1  0.22704365  0.04467385  0.02331836  1.0
  O  O29  1  0.72312601  0.95601889  0.47754496  1.0
  O  O30  1  0.77511832  0.53980601  0.97681621  1.0
  O  O31  1  0.27525431  0.45637323  0.52300280  1.0
  O  O32  1  0.63419023  0.93888461  0.21798723  1.0
  O  O33  1  0.13573593  0.06384272  0.28191018  1.0
  O  O34  1  0.36518403  0.43711461  0.78162076  1.0
  O  O35  1  0.86543435  0.56422704  0.71688945  1.0

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