CaPr(FeO3)2

High-Entropy Materials HEA

MP-ID: mp-1044754 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CaPr(FeO3)2

MP-ID

mp-1044754

Elements

Sites

Density

5.7251

g/cm³

Volume

225.47

Å³

Cell a

5.4074

Cell b

5.4622

Cell c

7.6335

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

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
19.99	4.4421	22.6	(0,1,1)
20.12	4.4125	23.8	(1,0,1)
23.15	3.8428	1.6	(1,1,0)
23.31	3.8167	1.1	(0,0,2)
25.96	3.4324	4.9	(1,1,1)
32.79	2.7311	23.8	(0,2,0)
33.08	2.7080	100.0	(1,1,2)
33.13	2.7037	24.4	(2,0,0)
34.89	2.5715	3.2	(0,2,1)
36.87	2.4378	1.4	(1,2,0)
38.78	2.3223	8.0	(1,2,1)
39.00	2.3096	10.5	(2,1,1)
39.05	2.3065	4.5	(0,1,3)
39.13	2.3023	5.4	(1,0,3)
40.62	2.2210	6.7	(0,2,2)
40.90	2.2063	7.6	(2,0,2)
42.61	2.1216	2.0	(1,1,3)
44.08	2.0545	1.7	(1,2,2)
47.31	1.9214	31.2	(2,2,0)
47.65	1.9084	16.9	(0,0,4)
48.88	1.8633	3.5	(2,2,1)
48.92	1.8617	2.2	(0,2,3)
51.61	1.7710	1.3	(0,3,1)
51.95	1.7603	3.6	(1,2,3)

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Energy Properties

Formation Energy/atom

-2.50695

eV/atom

Energy/atom

-7.84984

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6203

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.4117

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.6044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078080

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

3.5498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0061

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachlol aaahfhmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044754

Reference Citation

The crystal structure and related material properties of CaPr(FeO3)2 were obtained from the Materials Project database (MP-ID: mp-1044754, 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(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40744362
_cell_length_b   5.46217039
_cell_length_c   7.63348859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr(FeO3)2
_chemical_formula_sum   'Ca2 Pr2 Fe4 O12'
_cell_volume   225.46560749
_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  0.00785649  0.95886767  0.75000000  1.0
  Ca  Ca1  1  0.50785649  0.54113233  0.25000000  1.0
  Pr  Pr2  1  0.49204613  0.46309987  0.75000000  1.0
  Pr  Pr3  1  0.99204613  0.03690013  0.25000000  1.0
  Fe  Fe4  1  0.99954527  0.50146632  0.49953204  1.0
  Fe  Fe5  1  0.49954527  0.99853368  0.50046796  1.0
  Fe  Fe6  1  0.49954527  0.99853368  0.99953204  1.0
  Fe  Fe7  1  0.99954527  0.50146632  0.00046796  1.0
  O  O8  1  0.71614343  0.28699122  0.46115417  1.0
  O  O9  1  0.21614343  0.21300878  0.53884583  1.0
  O  O10  1  0.78163222  0.78499132  0.03508186  1.0
  O  O11  1  0.28163222  0.71500868  0.96491814  1.0
  O  O12  1  0.28163222  0.71500868  0.53508186  1.0
  O  O13  1  0.78163222  0.78499132  0.46491814  1.0
  O  O14  1  0.21614343  0.21300878  0.96115417  1.0
  O  O15  1  0.71614343  0.28699122  0.03884583  1.0
  O  O16  1  0.07227527  0.48881356  0.25000000  1.0
  O  O17  1  0.57227527  0.01118644  0.75000000  1.0
  O  O18  1  0.43318030  0.98627628  0.25000000  1.0
  O  O19  1  0.93318030  0.51372372  0.75000000  1.0

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