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HEAS Data Platform · Materials Science Database

K2NiPCO7

High-Entropy Materials HEA

MP-ID: mp-773431 · Space group: P2_1/m (#11)

Basic Information

Formula
K2NiPCO7
MP-ID
mp-773431
Elements
5
Sites
24
Density
2.6425
g/cm³
Volume
366.82
ų
Cell a
7.0469
Å
Cell b
5.4284
Å
Cell c
9.5895
Å
α Angle
89.71
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
9.22 9.5894 100.0 (0,0,1)
15.61 5.6785 22.5 (1,0,1)
18.51 4.7947 11.9 (0,0,2)
18.83 4.7137 1.4 (0,1,-1)
20.65 4.3003 20.7 (1,1,0)
22.63 3.9297 1.2 (1,1,1)
22.70 3.9180 8.1 (1,1,-1)
24.71 3.6027 17.2 (0,1,2)
24.84 3.5846 8.4 (0,1,-2)
25.28 3.5234 13.2 (2,0,0)
26.96 3.3073 5.4 (2,0,1)
27.91 3.1965 2.3 (0,0,3)
27.93 3.1950 6.3 (1,1,-2)
31.51 2.8392 23.3 (2,0,2)
31.66 2.8265 26.7 (2,1,1)
31.71 2.8221 26.5 (2,1,-1)
32.43 2.7605 16.5 (0,1,3)
32.58 2.7483 9.6 (0,1,-3)
33.00 2.7141 25.1 (0,2,0)
34.29 2.6150 2.9 (0,2,1)
34.39 2.6081 1.7 (0,2,-1)
35.05 2.5605 9.0 (1,1,-3)
35.64 2.5190 3.8 (2,1,2)
35.73 2.5128 1.8 (2,1,-2)
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Energy Properties

Formation Energy/atom
-2.08650
eV/atom
Energy/atom
-6.86358
eV/atom
Energy above Hull
0.0236
eV/atom
Uncorrected Energy
-6.2511
eV/atom
Volume/atom
15.28
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
2.0342
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2343
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2617
J/mol·K
Ω Parameter
3.9240
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.998%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9920
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.509
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7669
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-773431
Reference Citation

The crystal structure and related material properties of K2NiPCO7 were obtained from the Materials Project database (MP-ID: mp-773431, 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_K2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04686000
_cell_length_b   5.42835800
_cell_length_c   9.58949017
_cell_angle_alpha   89.70960305
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NiPCO7
_chemical_formula_sum   'K4 Ni2 P2 C2 O14'
_cell_volume   366.82089416
_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
  K  K0  1  0.52628400  0.75411900  0.74609500  1.0
  K  K1  1  0.97371600  0.75411900  0.74609500  1.0
  K  K2  1  0.47371600  0.24588100  0.25390500  1.0
  K  K3  1  0.02628400  0.24588100  0.25390500  1.0
  Ni  Ni4  1  0.25000000  0.22647400  0.64092700  1.0
  Ni  Ni5  1  0.75000000  0.77352600  0.35907300  1.0
  P  P6  1  0.75000000  0.28084600  0.57102100  1.0
  P  P7  1  0.25000000  0.71915400  0.42897900  1.0
  C  C8  1  0.25000000  0.27201700  0.89803000  1.0
  C  C9  1  0.75000000  0.72798300  0.10197000  1.0
  O  O10  1  0.75000000  0.70589000  0.97215300  1.0
  O  O11  1  0.25000000  0.06042600  0.83518300  1.0
  O  O12  1  0.25000000  0.45912400  0.81220000  1.0
  O  O13  1  0.92989000  0.23695900  0.66068600  1.0
  O  O14  1  0.57011000  0.23695900  0.66068600  1.0
  O  O15  1  0.25000000  0.88468500  0.55952600  1.0
  O  O16  1  0.75000000  0.55891400  0.52560200  1.0
  O  O17  1  0.25000000  0.44108600  0.47439800  1.0
  O  O18  1  0.75000000  0.11531500  0.44047400  1.0
  O  O19  1  0.42989000  0.76304100  0.33931400  1.0
  O  O20  1  0.07011000  0.76304100  0.33931400  1.0
  O  O21  1  0.75000000  0.54087600  0.18780000  1.0
  O  O22  1  0.75000000  0.93957400  0.16481700  1.0
  O  O23  1  0.25000000  0.29411000  0.02784700  1.0
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