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Ba2Pr(CuO2)4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6779 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Pr(CuO2)4
MP-ID
mp-6779
Elements
4
Sites
15
Density
6.1785
g/cm³
Volume
214.40
ų
Cell a
13.9546
Å
Cell b
13.9546
Å
Cell c
3.9497
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
163.81
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.40 13.8156 38.3 (1,-1,0)
12.82 6.9078 1.1 (2,-2,0)
19.27 4.6052 4.8 (3,-3,0)
22.86 3.8900 12.5 (1,0,0)
23.43 3.7976 18.8 (1,-1,1)
25.79 3.4539 4.1 (4,-4,0)
25.99 3.4288 15.3 (2,-2,1)
29.80 2.9981 47.7 (3,-3,1)
32.14 2.7847 100.0 (4,-3,0)
32.30 2.7715 97.4 (1,0,1)
32.40 2.7631 1.6 (5,-5,0)
33.61 2.6663 14.0 (2,-1,1)
34.50 2.6000 61.6 (4,-4,1)
36.11 2.4874 2.8 (3,-2,1)
37.16 2.4192 8.5 (5,-4,0)
39.12 2.3026 2.5 (6,-6,0)
39.60 2.2759 17.6 (4,-3,1)
43.89 2.0630 8.4 (5,-4,1)
45.60 1.9892 1.1 (6,-6,1)
45.95 1.9749 32.4 (0,0,2)
45.98 1.9737 24.3 (7,-7,0)
46.21 1.9646 31.9 (1,1,0)
48.82 1.8655 5.4 (6,-5,1)
51.93 1.7609 3.0 (1,0,2)
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Energy Properties

Formation Energy/atom
-2.02422
eV/atom
Energy/atom
-6.33182
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.9654
eV/atom
Volume/atom
14.29
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
102.385
GPa
GVRH
40.374
GPa
Young's Modulus E
107.051
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.536
Vickers Hardness Est.
2.858
GPa
Ductility
Brittle
Anisotropy
2.114
Lame λ
75.469
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4523
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.266%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0182
smaller = more stable mixing
VEC
5.533
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8201
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1140
Homogeneous Poisson ν
0.3260
Debye Temperature
514.4
K
Sound Velocity
2,864.8
m/s
Homogeneity
0.3260

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6779
Reference Citation

The crystal structure and related material properties of Ba2Pr(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-6779, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2Pr(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.95458511
_cell_length_b   13.95458511
_cell_length_c   3.94970800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   163.81379556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Pr(CuO2)4
_chemical_formula_sum   'Ba2 Pr1 Cu4 O8'
_cell_volume   214.40214033
_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
  Ba  Ba0  1  0.63701900  0.36298100  0.50000000  1.0
  Ba  Ba1  1  0.36298100  0.63701900  0.50000000  1.0
  Pr  Pr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.06506100  0.93493900  0.00000000  1.0
  Cu  Cu4  1  0.93493900  0.06506100  0.00000000  1.0
  Cu  Cu5  1  0.21300200  0.78699800  0.00000000  1.0
  Cu  Cu6  1  0.78699800  0.21300200  0.00000000  1.0
  O  O7  1  0.71857900  0.28142100  0.00000000  1.0
  O  O8  1  0.28142100  0.71857900  0.00000000  1.0
  O  O9  1  0.55578600  0.44421400  0.00000000  1.0
  O  O10  1  0.44421400  0.55578600  0.00000000  1.0
  O  O11  1  0.05634500  0.94365500  0.50000000  1.0
  O  O12  1  0.94365500  0.05634500  0.50000000  1.0
  O  O13  1  0.14629600  0.85370400  0.00000000  1.0
  O  O14  1  0.85370400  0.14629600  0.00000000  1.0
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