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KNp(CO3)2

High-Entropy Materials HEA

MP-ID: mp-1080695 · Space group: C2/m (#12)

Basic Information

Formula
KNp(CO3)2
MP-ID
mp-1080695
Elements
4
Sites
10
Density
3.6774
g/cm³
Volume
178.87
ų
Cell a
6.9805
Å
Cell b
6.9805
Å
Cell c
4.3927
Å
α Angle
71.71
°
β Angle
71.71
°
γ Angle
64.11
°
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
14.42 6.1437 100.0 (1,0,0)
16.13 5.4956 50.7 (1,1,0)
21.78 4.0803 9.9 (0,0,1)
21.80 4.0777 21.5 (1,1,1)
23.54 3.7786 40.9 (1,0,1)
24.02 3.7047 35.2 (1,-1,0)
27.15 3.2842 10.2 (2,1,0)
28.66 3.1148 25.2 (1,0,-1)
28.68 3.1124 28.1 (2,1,1)
29.07 3.0719 13.4 (2,0,0)
31.79 2.8149 12.3 (1,1,-1)
31.82 2.8123 7.1 (2,2,1)
32.59 2.7478 15.2 (2,2,0)
32.65 2.7428 2.7 (1,-1,1)
32.66 2.7420 7.7 (2,0,1)
37.32 2.4097 9.9 (2,-1,0)
40.24 2.2413 7.5 (2,0,-1)
40.26 2.2400 3.8 (3,1,1)
40.58 2.2232 17.9 (2,1,-1)
40.61 2.2215 14.8 (3,2,1)
40.89 2.2070 10.2 (3,1,0)
41.10 2.1964 9.3 (1,1,2)
41.97 2.1528 9.2 (2,-1,1)
42.91 2.1074 5.1 (3,2,0)
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Energy Properties

Formation Energy/atom
-2.00884
eV/atom
Energy/atom
-8.23173
eV/atom
Energy above Hull
0.3677
eV/atom
Uncorrected Energy
-7.8195
eV/atom
Volume/atom
17.89
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
0.2740
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.001530
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
60.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9261
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080695
Reference Citation

The crystal structure and related material properties of KNp(CO3)2 were obtained from the Materials Project database (MP-ID: mp-1080695, 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_KNp(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98050280
_cell_length_b   6.98050280
_cell_length_c   4.39271369
_cell_angle_alpha   71.70501031
_cell_angle_beta   71.70501031
_cell_angle_gamma   64.10791200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNp(CO3)2
_chemical_formula_sum   'K1 Np1 C2 O6'
_cell_volume   178.86505261
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Np  Np1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.21980100  0.21980100  0.40279100  1.0
  C  C3  1  0.78019900  0.78019900  0.59720900  1.0
  O  O4  1  0.24793800  0.75206200  0.00000000  1.0
  O  O5  1  0.75206200  0.24793800  0.00000000  1.0
  O  O6  1  0.11636800  0.11636800  0.37586800  1.0
  O  O7  1  0.88363200  0.88363200  0.62413200  1.0
  O  O8  1  0.23922700  0.23922700  0.66325800  1.0
  O  O9  1  0.76077300  0.76077300  0.33674200  1.0
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