CaPr(CuO3)2

High-Entropy Materials HEA

MP-ID: mp-1044464 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CaPr(CuO3)2

MP-ID

mp-1044464

Elements

Sites

Density

5.9132

g/cm³

Volume

226.94

Å³

Cell a

5.4394

Cell b

5.4604

Cell c

7.6409

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
19.99	4.4426	19.4	(0,1,1)
20.04	4.4312	20.4	(1,0,1)
25.89	3.4408	4.6	(1,1,1)
32.80	2.7302	23.2	(0,2,0)
32.93	2.7197	24.3	(2,0,0)
33.02	2.7131	100.0	(1,1,2)
34.90	2.5710	2.9	(0,2,1)
36.84	2.4401	1.1	(1,2,0)
38.74	2.3244	6.9	(1,2,1)
38.82	2.3196	9.3	(2,1,1)
39.02	2.3082	3.8	(0,1,3)
39.05	2.3066	4.8	(1,0,3)
40.62	2.2213	3.9	(0,2,2)
40.72	2.2156	4.6	(2,0,2)
42.55	2.1248	1.9	(1,1,3)
44.03	2.0564	1.4	(1,2,2)
47.17	1.9268	30.1	(2,2,0)
47.60	1.9102	16.0	(0,0,4)
48.74	1.8683	3.1	(2,2,1)
48.91	1.8624	1.9	(0,2,3)
51.62	1.7706	1.2	(0,3,1)
51.82	1.7641	1.7	(3,0,1)
51.89	1.7620	3.1	(1,2,3)
51.96	1.7598	3.9	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.08039

eV/atom

Energy/atom

-6.54911

eV/atom

Energy above Hull

0.0491

eV/atom

Uncorrected Energy

-6.1369

eV/atom

Volume/atom

11.35

Å³

c/a Ratio

1.4047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

4.3389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9951

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.120

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachlck aaaczzwv aaadrteg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044464

Reference Citation

The crystal structure and related material properties of CaPr(CuO3)2 were obtained from the Materials Project database (MP-ID: mp-1044464, 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(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43936700
_cell_length_b   5.46040600
_cell_length_c   7.64087300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr(CuO3)2
_chemical_formula_sum   'Ca2 Pr2 Cu4 O12'
_cell_volume   226.94273194
_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  0.49071500  0.20541200  0.00000000  1.0
  Ca  Ca1  1  0.99071500  0.79458800  0.50000000  1.0
  Pr  Pr2  1  0.00796200  0.71253800  0.00000000  1.0
  Pr  Pr3  1  0.50796200  0.28746200  0.50000000  1.0
  Cu  Cu4  1  0.00031400  0.24914600  0.75027400  1.0
  Cu  Cu5  1  0.00031400  0.24914600  0.24972600  1.0
  Cu  Cu6  1  0.50031400  0.75085400  0.25027400  1.0
  Cu  Cu7  1  0.50031400  0.75085400  0.74972600  1.0
  O  O8  1  0.07083600  0.23281800  0.50000000  1.0
  O  O9  1  0.22021600  0.96989200  0.78720300  1.0
  O  O10  1  0.22021600  0.96989200  0.21279700  1.0
  O  O11  1  0.28379800  0.46661000  0.20874100  1.0
  O  O12  1  0.28379800  0.46661000  0.79125900  1.0
  O  O13  1  0.42186800  0.73621500  0.50000000  1.0
  O  O14  1  0.57083600  0.76718200  0.00000000  1.0
  O  O15  1  0.72021600  0.03010800  0.71279700  1.0
  O  O16  1  0.72021600  0.03010800  0.28720300  1.0
  O  O17  1  0.78379800  0.53339000  0.70874100  1.0
  O  O18  1  0.78379800  0.53339000  0.29125900  1.0
  O  O19  1  0.92186800  0.26378500  0.00000000  1.0

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