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Sr2Pr2MnCuO8

High-Entropy Materials HEA

MP-ID: mp-697818 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Pr2MnCuO8
MP-ID
mp-697818
Elements
5
Sites
28
Density
5.8562
g/cm³
Volume
398.98
ų
Cell a
7.0438
Å
Cell b
7.0438
Å
Cell c
16.1748
Å
α Angle
73.42
°
β Angle
73.42
°
γ Angle
31.37
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
5.72 15.4481 32.6 (0,0,1)
11.46 7.7241 23.6 (0,0,2)
13.16 6.7261 10.9 (1,1,1)
16.33 5.4270 8.2 (1,1,-1)
20.34 4.3665 23.6 (1,1,-2)
23.03 3.8620 11.5 (0,0,4)
23.05 3.8580 7.8 (1,1,4)
24.56 3.6242 56.4 (1,0,1)
25.08 3.5506 3.6 (1,1,-3)
25.52 3.4909 7.4 (1,0,-1)
26.09 3.4151 25.3 (1,0,2)
26.50 3.3631 4.8 (2,2,2)
27.54 3.2384 13.8 (2,2,0)
28.75 3.1049 42.7 (1,0,3)
28.90 3.0896 4.0 (0,0,5)
29.82 2.9962 10.8 (2,2,-1)
30.25 2.9542 75.6 (1,1,-4)
30.31 2.9488 100.0 (2,2,4)
30.70 2.9125 48.1 (2,1,1)
31.18 2.8688 2.4 (1,0,-3)
31.19 2.8681 11.6 (2,1,2)
31.32 2.8562 31.5 (2,1,0)
32.29 2.7724 52.9 (1,0,4)
32.74 2.7355 8.8 (2,1,3)
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Energy Properties

Formation Energy/atom
-2.67268
eV/atom
Energy/atom
-7.37416
eV/atom
Energy above Hull
0.1551
eV/atom
Uncorrected Energy
-6.8625
eV/atom
Volume/atom
14.25
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.8387
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.019650
μB/ų

Elastic Properties

Elastic data not available

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
1.2528
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4155
J/mol·K
Ω Parameter
71.3715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.455%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0983
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.082
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7784
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-697818
Reference Citation

The crystal structure and related material properties of Sr2Pr2MnCuO8 were obtained from the Materials Project database (MP-ID: mp-697818, 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_Sr2Pr2MnCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04384039
_cell_length_b   7.04384039
_cell_length_c   16.17483331
_cell_angle_alpha   73.42046355
_cell_angle_beta   73.42046355
_cell_angle_gamma   31.36878319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Pr2MnCuO8
_chemical_formula_sum   'Sr4 Pr4 Mn2 Cu2 O16'
_cell_volume   398.98052888
_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
  Sr  Sr0  1  0.36495600  0.36495600  0.25911900  1.0
  Sr  Sr1  1  0.64087900  0.64087900  0.20812100  1.0
  Sr  Sr2  1  0.35912100  0.35912100  0.79187900  1.0
  Sr  Sr3  1  0.63504400  0.63504400  0.74088100  1.0
  Pr  Pr4  1  0.82642700  0.82642700  0.55241400  1.0
  Pr  Pr5  1  0.64162000  0.64162000  0.96851500  1.0
  Pr  Pr6  1  0.17357300  0.17357300  0.44758600  1.0
  Pr  Pr7  1  0.35838000  0.35838000  0.03148500  1.0
  Mn  Mn8  1  0.00234700  0.00234700  0.63859400  1.0
  Mn  Mn9  1  0.99765300  0.99765300  0.36140600  1.0
  Cu  Cu10  1  0.00082200  0.00082200  0.88171900  1.0
  Cu  Cu11  1  0.99917800  0.99917800  0.11828100  1.0
  O  O12  1  0.16572900  0.16572900  0.85472500  1.0
  O  O13  1  0.22453800  0.22453800  0.58104400  1.0
  O  O14  1  0.16579800  0.16579800  0.30684100  1.0
  O  O15  1  0.17319300  0.17319300  0.06716000  1.0
  O  O16  1  0.49930100  0.49930100  0.88869800  1.0
  O  O17  1  0.52941500  0.52941500  0.63162900  1.0
  O  O18  1  0.47058500  0.47058500  0.36837100  1.0
  O  O19  1  0.50069900  0.50069900  0.11130200  1.0
  O  O20  1  0.83420200  0.83420200  0.69315900  1.0
  O  O21  1  0.77546200  0.77546200  0.41895600  1.0
  O  O22  1  0.83427100  0.83427100  0.14527500  1.0
  O  O23  1  0.82680700  0.82680700  0.93284000  1.0
  O  O24  1  0.01059800  0.01059800  0.75704300  1.0
  O  O25  1  0.00000000  0.00000000  0.50000000  1.0
  O  O26  1  0.98940200  0.98940200  0.24295700  1.0
  O  O27  1  0.00000000  0.00000000  0.00000000  1.0
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