CaPr(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-1044733 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CaPr(NiO3)2

MP-ID

mp-1044733

Elements

Sites

Density

5.8571

g/cm³

Volume

223.62

Å³

Cell a

5.4205

Cell b

5.4265

Cell c

7.6024

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

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
20.10	4.4167	20.7	(0,1,1)
20.12	4.4135	21.7	(1,0,1)
26.02	3.4240	4.9	(1,1,1)
33.01	2.7132	23.2	(0,2,0)
33.05	2.7102	24.6	(2,0,0)
33.18	2.6997	100.0	(1,1,2)
35.12	2.5554	3.2	(0,2,1)
37.05	2.4263	1.1	(1,2,0)
38.97	2.3114	7.3	(1,2,1)
38.99	2.3100	10.0	(2,1,1)
39.24	2.2961	4.0	(0,1,3)
39.24	2.2956	5.1	(1,0,3)
40.86	2.2084	4.7	(0,2,2)
40.89	2.2068	5.5	(2,0,2)
42.77	2.1142	2.0	(1,1,3)
44.29	2.0452	1.5	(1,2,2)
47.41	1.9175	30.2	(2,2,0)
47.86	1.9006	16.2	(0,0,4)
48.99	1.8593	3.4	(2,2,1)
49.20	1.8520	2.1	(0,2,3)
51.97	1.7597	1.2	(0,3,1)
52.02	1.7579	1.8	(3,0,1)
52.19	1.7525	3.3	(1,2,3)
52.21	1.7519	4.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.09681

eV/atom

Energy/atom

-6.90172

eV/atom

Energy above Hull

0.0192

eV/atom

Uncorrected Energy

-5.9813

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

1.4025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008940

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.4395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.851%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9936

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.608

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachlmp aaaegdcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044733

Reference Citation

The crystal structure and related material properties of CaPr(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-1044733, 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_CaPr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42046100
_cell_length_b   5.42646400
_cell_length_c   7.60236800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr(NiO3)2
_chemical_formula_sum   'Ca2 Pr2 Ni4 O12'
_cell_volume   223.61556945
_cell_formula_units_Z   2
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  0.49065700  0.20487300  0.00000000  1.0
  Ca  Ca1  1  0.99065700  0.79512700  0.50000000  1.0
  Pr  Pr2  1  0.00832500  0.71205300  0.00000000  1.0
  Pr  Pr3  1  0.50832500  0.28794700  0.50000000  1.0
  Ni  Ni4  1  0.00035800  0.24943500  0.75009700  1.0
  Ni  Ni5  1  0.00035800  0.24943500  0.24990300  1.0
  Ni  Ni6  1  0.50035800  0.75056500  0.25009700  1.0
  Ni  Ni7  1  0.50035800  0.75056500  0.74990300  1.0
  O  O8  1  0.07105500  0.23483800  0.50000000  1.0
  O  O9  1  0.21768700  0.96788700  0.78707400  1.0
  O  O10  1  0.21768700  0.96788700  0.21292600  1.0
  O  O11  1  0.28609600  0.46452500  0.20796600  1.0
  O  O12  1  0.28609600  0.46452500  0.79203400  1.0
  O  O13  1  0.42162400  0.73798000  0.50000000  1.0
  O  O14  1  0.57105500  0.76516200  0.00000000  1.0
  O  O15  1  0.71768700  0.03211300  0.71292600  1.0
  O  O16  1  0.71768700  0.03211300  0.28707400  1.0
  O  O17  1  0.78609600  0.53547500  0.70796600  1.0
  O  O18  1  0.78609600  0.53547500  0.29203400  1.0
  O  O19  1  0.92162400  0.26202000  0.00000000  1.0

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