PrMg(CuO3)2

High-Entropy Materials HEA

MP-ID: mp-1044441 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

PrMg(CuO3)2

MP-ID

mp-1044441

Elements

Sites

Density

5.9724

g/cm³

Volume

215.92

Å³

Cell a

5.2553

Cell b

5.4420

Cell c

7.5500

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
16.29	5.4420	1.1	(0,1,0)
20.11	4.4147	28.2	(0,1,1)
20.59	4.3133	29.1	(1,0,1)
26.37	3.3803	6.5	(1,1,1)
32.92	2.7210	22.1	(0,2,0)
33.55	2.6712	100.0	(1,1,2)
34.12	2.6276	21.6	(2,0,0)
35.05	2.5598	3.1	(0,2,1)
37.21	2.4163	2.6	(1,2,0)
39.14	2.3013	10.4	(1,2,1)
39.45	2.2842	6.7	(0,1,3)
39.71	2.2698	7.2	(1,0,3)
39.93	2.2580	15.7	(2,1,1)
40.88	2.2073	2.0	(0,2,2)
41.89	2.1566	2.3	(2,0,2)
43.18	2.0949	3.1	(1,1,3)
44.52	2.0351	2.7	(1,2,2)
48.14	1.8902	26.1	(2,2,0)
48.21	1.8875	14.6	(0,0,4)
49.32	1.8476	2.4	(0,2,3)
49.73	1.8336	4.0	(2,2,1)
51.84	1.7638	1.4	(0,3,1)
52.50	1.7430	3.9	(1,2,3)
53.13	1.7239	6.4	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.92830

eV/atom

Energy/atom

-6.35952

eV/atom

Energy above Hull

0.0843

eV/atom

Uncorrected Energy

-5.9473

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.4367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0132

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

5.8571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9466

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachlbi aaaeaafc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044441

Reference Citation

The crystal structure and related material properties of PrMg(CuO3)2 were obtained from the Materials Project database (MP-ID: mp-1044441, 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_PrMg(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25528500
_cell_length_b   5.44195800
_cell_length_c   7.54998300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMg(CuO3)2
_chemical_formula_sum   'Pr2 Mg2 Cu4 O12'
_cell_volume   215.92226769
_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
  Pr  Pr0  1  0.01066900  0.70521400  0.00000000  1.0
  Pr  Pr1  1  0.51066900  0.29478600  0.50000000  1.0
  Mg  Mg2  1  0.47240300  0.18582800  0.00000000  1.0
  Mg  Mg3  1  0.97240300  0.81417200  0.50000000  1.0
  Cu  Cu4  1  0.99866100  0.24928900  0.75183800  1.0
  Cu  Cu5  1  0.99866100  0.24928900  0.24816200  1.0
  Cu  Cu6  1  0.49866100  0.75071100  0.25183800  1.0
  Cu  Cu7  1  0.49866100  0.75071100  0.74816200  1.0
  O  O8  1  0.07246100  0.20017300  0.50000000  1.0
  O  O9  1  0.22971800  0.98398300  0.80440600  1.0
  O  O10  1  0.22971800  0.98398300  0.19559400  1.0
  O  O11  1  0.30959900  0.44756000  0.19310900  1.0
  O  O12  1  0.30959900  0.44756000  0.80689100  1.0
  O  O13  1  0.37036600  0.72951300  0.50000000  1.0
  O  O14  1  0.57246100  0.79982700  0.00000000  1.0
  O  O15  1  0.72971800  0.01601700  0.69559400  1.0
  O  O16  1  0.72971800  0.01601700  0.30440600  1.0
  O  O17  1  0.80959900  0.55244000  0.69310900  1.0
  O  O18  1  0.80959900  0.55244000  0.30689100  1.0
  O  O19  1  0.87036600  0.27048700  0.00000000  1.0

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