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Cr2Cu5(P2O9)2

High-Entropy Materials HEA

MP-ID: mp-1194161 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Cu5(P2O9)2
MP-ID
mp-1194161
Elements
4
Sites
29
Density
4.1679
g/cm³
Volume
332.12
ų
Cell a
7.3754
Å
Cell b
7.3754
Å
Cell c
8.3848
Å
α Angle
70.05
°
β Angle
70.05
°
γ Angle
51.91
°
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
11.41 7.7575 3.0 (0,0,1)
14.44 6.1354 10.8 (1,1,0)
14.62 6.0595 45.5 (1,1,1)
17.58 5.0458 2.5 (1,0,1)
20.88 4.2554 21.8 (1,0,-1)
21.61 4.1124 31.2 (1,1,-1)
21.98 4.0443 1.8 (1,1,2)
24.62 3.6164 25.9 (2,1,1)
25.37 3.5103 22.1 (1,0,2)
25.78 3.4552 18.8 (2,1,0)
26.89 3.3153 5.3 (2,2,1)
27.63 3.2280 3.7 (1,-1,0)
28.56 3.1251 8.6 (2,1,2)
29.11 3.0677 91.4 (2,2,0)
29.48 3.0297 2.8 (2,2,2)
29.98 2.9803 6.4 (1,-1,1)
30.05 2.9742 11.6 (1,0,-2)
31.40 2.8490 100.0 (2,0,1)
31.54 2.8364 9.4 (2,1,-1)
31.62 2.8293 7.9 (1,1,-2)
32.06 2.7921 53.5 (1,1,3)
34.69 2.5858 2.2 (0,0,3)
35.31 2.5419 7.4 (2,2,-1)
35.35 2.5392 58.7 (2,0,-1)
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Energy Properties

Formation Energy/atom
-2.03720
eV/atom
Energy/atom
-7.22780
eV/atom
Energy above Hull
0.0040
eV/atom
Uncorrected Energy
-6.6635
eV/atom
Volume/atom
11.45
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
9.0007
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.027100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.621
Element Family
Metalloid-Nonmetal
Solute Fraction
0.379
Interstitial Fraction
0.138

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0568
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7860
J/mol·K
Ω Parameter
6.4523
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.360%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7270
smaller = more stable mixing
VEC
5.483
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.629
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7623
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1194161
Reference Citation

The crystal structure and related material properties of Cr2Cu5(P2O9)2 were obtained from the Materials Project database (MP-ID: mp-1194161, 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_Cr2Cu5(P2O9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37540213
_cell_length_b   7.37540213
_cell_length_c   8.38478994
_cell_angle_alpha   70.04862393
_cell_angle_beta   70.04862393
_cell_angle_gamma   51.91084477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Cu5(P2O9)2
_chemical_formula_sum   'Cr2 Cu5 P4 O18'
_cell_volume   332.12262955
_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
  Cr  Cr0  1  0.39057100  0.39057100  0.97050500  1.0
  Cr  Cr1  1  0.60942900  0.60942900  0.02949500  1.0
  Cu  Cu2  1  0.11978300  0.63252000  0.26911500  1.0
  Cu  Cu3  1  0.63252000  0.11978300  0.26911500  1.0
  Cu  Cu4  1  0.88021700  0.36748000  0.73088500  1.0
  Cu  Cu5  1  0.36748000  0.88021700  0.73088500  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.50000000  1.0
  P  P7  1  0.34153500  0.34153500  0.59480600  1.0
  P  P8  1  0.65846500  0.65846500  0.40519400  1.0
  P  P9  1  0.12601500  0.12601500  0.08970300  1.0
  P  P10  1  0.87398500  0.87398500  0.91029700  1.0
  O  O11  1  0.02435900  0.02435900  0.26095200  1.0
  O  O12  1  0.97564100  0.97564100  0.73904800  1.0
  O  O13  1  0.23049500  0.23049500  0.12576800  1.0
  O  O14  1  0.76950500  0.76950500  0.87423200  1.0
  O  O15  1  0.18356600  0.58825200  0.49132900  1.0
  O  O16  1  0.58825200  0.18356600  0.49132900  1.0
  O  O17  1  0.81643400  0.41174800  0.50867100  1.0
  O  O18  1  0.41174800  0.81643400  0.50867100  1.0
  O  O19  1  0.07607800  0.69163500  0.01824800  1.0
  O  O20  1  0.69163500  0.07607800  0.01824800  1.0
  O  O21  1  0.92392200  0.30836500  0.98175200  1.0
  O  O22  1  0.30836500  0.92392200  0.98175200  1.0
  O  O23  1  0.36494600  0.36494600  0.75743300  1.0
  O  O24  1  0.63505400  0.63505400  0.24256700  1.0
  O  O25  1  0.78638400  0.78638400  0.35983900  1.0
  O  O26  1  0.21361600  0.21361600  0.64016100  1.0
  O  O27  1  0.44294800  0.44294800  0.16498800  1.0
  O  O28  1  0.55705200  0.55705200  0.83501200  1.0
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