Pr2CuO4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10498 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pr2CuO4

MP-ID

mp-10498

Elements

Sites

Density

7.2428

g/cm³

Volume

93.85

Å³

Cell a

7.0678

Cell b

7.0678

Cell c

7.0678

α Angle

148.91

β Angle

148.91

γ Angle

44.54

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.54	6.5405	3.1	(1,1,-1)
24.46	3.6386	23.6	(1,0,0)
27.27	3.2703	12.7	(2,2,-2)
31.28	2.8596	100.0	(2,1,-1)
33.45	2.6786	66.7	(0,0,1)
41.42	2.1802	9.8	(3,3,-3)
41.97	2.1527	23.4	(3,2,-2)
43.68	2.0722	27.9	(2,2,-1)
48.04	1.8940	32.7	(1,-1,1)
54.25	1.6909	10.1	(3,3,-2)
54.63	1.6800	5.9	(1,0,1)
54.77	1.6759	12.2	(4,3,-3)
56.12	1.6390	7.6	(3,1,-1)
56.26	1.6351	5.2	(4,4,-4)
58.45	1.5791	34.6	(2,1,0)
65.25	1.4298	9.1	(4,2,-2)
65.66	1.4220	11.3	(3,2,-1)
67.06	1.3956	8.3	(4,4,-3)
70.29	1.3393	9.7	(0,0,2)
75.67	1.2568	1.2	(2,-1,1)
75.79	1.2551	9.4	(4,3,-2)
76.93	1.2394	3.2	(2,2,0)
77.05	1.2377	8.1	(5,3,-3)
78.93	1.2129	7.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.85661

eV/atom

Energy/atom

-7.63975

eV/atom

Energy above Hull

0.0807

eV/atom

Uncorrected Energy

-7.2472

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

K_VRH

151.748

GPa

G_VRH

37.870

GPa

Young's Modulus E

104.885

GPa

Poisson Ratio ν

0.385

Pugh Ratio K/G

4.007

Vickers Hardness Est.

0.304

GPa

Ductility

Brittle

Anisotropy

6.446

Lame λ

126.501

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0436

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.4460

Homogeneous Poisson ν

0.3850

Debye Temperature

602.2

Sound Velocity

2,583.1

m/s

Homogeneity

0.3850

Related Tasks

Related computation task IDs (5)

aaadmusz aaadspev aaadyhce aaaerbsu aaafihur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10498

Reference Citation

The crystal structure and related material properties of Pr2CuO4 were obtained from the Materials Project database (MP-ID: mp-10498, 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_Pr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06776754
_cell_length_b   7.06776754
_cell_length_c   7.06776754
_cell_angle_alpha   148.91172092
_cell_angle_beta   148.91172092
_cell_angle_gamma   44.54126466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2CuO4
_chemical_formula_sum   'Pr2 Cu1 O4'
_cell_volume   93.85233411
_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
  Pr  Pr0  1  0.36216800  0.36216800  0.00000000  1.0
  Pr  Pr1  1  0.63783200  0.63783200  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.18385800  0.18385800  0.00000000  1.0
  O  O4  1  0.81614200  0.81614200  0.00000000  1.0
  O  O5  1  0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.50000000  0.00000000  0.50000000  1.0

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