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CuP2H12N2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-690769 · Space group: C2/m (#12)

Basic Information

Formula
CuP2H12N2(O4F)2
MP-ID
mp-690769
Elements
6
Sites
27
Density
2.1913
g/cm³
Volume
251.28
ų
Cell a
7.2597
Å
Cell b
7.2597
Å
Cell c
7.4974
Å
α Angle
70.90
°
β Angle
70.90
°
γ Angle
42.79
°
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
12.61 7.0190 42.3 (0,0,1)
13.99 6.3282 31.0 (1,1,0)
15.20 5.8279 100.0 (1,1,1)
23.56 3.7769 46.0 (1,0,-1)
24.30 3.6635 24.0 (1,1,2)
25.38 3.5095 4.0 (0,0,2)
27.02 3.2999 63.3 (2,1,0)
29.25 3.0534 32.2 (1,0,2)
30.68 2.9140 4.2 (2,2,2)
31.70 2.8223 3.3 (2,1,2)
33.02 2.7129 22.3 (2,1,-1)
33.40 2.6831 5.0 (1,0,-2)
33.85 2.6482 22.9 (1,-1,0)
34.96 2.5663 3.1 (2,2,-1)
35.94 2.4987 8.9 (1,1,3)
36.79 2.4429 3.2 (2,0,0)
37.30 2.4109 5.1 (2,0,1)
38.48 2.3397 4.1 (0,0,3)
39.01 2.3088 14.6 (2,2,3)
39.46 2.2838 13.1 (3,2,0)
39.68 2.2717 10.3 (3,2,2)
40.42 2.2314 5.1 (1,0,3)
40.68 2.2179 8.0 (2,1,3)
40.72 2.2157 2.1 (2,0,-1)
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Energy Properties

Formation Energy/atom
-1.45954
eV/atom
Energy/atom
-5.74701
eV/atom
Energy above Hull
0.0485
eV/atom
Uncorrected Energy
-5.5092
eV/atom
Volume/atom
9.31
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
0.9987
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003970
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.148

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4213
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.8164
J/mol·K
Ω Parameter
1.7006
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.944%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6662
smaller = more stable mixing
VEC
3.148
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.729
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7932
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690769
Reference Citation

The crystal structure and related material properties of CuP2H12N2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-690769, 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_CuP2H12N2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25969929
_cell_length_b   7.25969929
_cell_length_c   7.49739804
_cell_angle_alpha   70.89671770
_cell_angle_beta   70.89671770
_cell_angle_gamma   42.78767966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2H12N2(O4F)2
_chemical_formula_sum   'Cu1 P2 H12 N2 O8 F2'
_cell_volume   251.28316566
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.62379000  0.62379000  0.78377100  1.0
  P  P2  1  0.37621000  0.37621000  0.21622900  1.0
  H  H3  1  0.86767300  0.16871700  0.65410900  1.0
  H  H4  1  0.16871700  0.86767300  0.65410900  1.0
  H  H5  1  0.13232700  0.83128300  0.34589100  1.0
  H  H6  1  0.83128300  0.13232700  0.34589100  1.0
  H  H7  1  0.18501900  0.49862200  0.82117300  1.0
  H  H8  1  0.49862200  0.18501900  0.82117300  1.0
  H  H9  1  0.81498100  0.50137800  0.17882700  1.0
  H  H10  1  0.50137800  0.81498100  0.17882700  1.0
  H  H11  1  0.37330200  0.37330200  0.61151300  1.0
  H  H12  1  0.62669800  0.62669800  0.38848700  1.0
  H  H13  1  0.24645500  0.24645500  0.76936200  1.0
  H  H14  1  0.75354500  0.75354500  0.23063800  1.0
  N  N15  1  0.32536400  0.32536400  0.75575800  1.0
  N  N16  1  0.67463600  0.67463600  0.24424200  1.0
  O  O17  1  0.56200300  0.56200300  0.64834900  1.0
  O  O18  1  0.43799700  0.43799700  0.35165100  1.0
  O  O19  1  0.37528300  0.85718100  0.90063800  1.0
  O  O20  1  0.85718100  0.37528300  0.90063800  1.0
  O  O21  1  0.62471700  0.14281900  0.09936200  1.0
  O  O22  1  0.14281900  0.62471700  0.09936200  1.0
  O  O23  1  0.97533900  0.97533900  0.70784000  1.0
  O  O24  1  0.02466100  0.02466100  0.29216000  1.0
  F  F25  1  0.74651800  0.74651800  0.64431100  1.0
  F  F26  1  0.25348200  0.25348200  0.35568900  1.0
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