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KPtN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029347 · Space group: P4_2/mmc (#131)

Basic Information

Formula
KPtN
MP-ID
mp-1029347
Elements
3
Sites
6
Density
6.6701
g/cm³
Volume
123.58
ų
Cell a
10.4816
Å
Cell b
3.6854
Å
Cell c
5.2167
Å
α Angle
45.01
°
β Angle
119.88
°
γ Angle
110.62
°
Space Group
P4_2/mmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.54 4.5441 100.0 (2,0,0)
24.12 3.6896 49.9 (1,0,-1)
24.15 3.6854 49.8 (1,-1,-1)
31.22 2.8649 64.1 (3,0,-1)
31.23 2.8637 64.1 (1,0,1)
31.24 2.8629 64.0 (3,-1,-1)
31.26 2.8618 63.9 (1,1,1)
34.38 2.6084 43.9 (2,-1,-2)
34.41 2.6065 43.8 (0,1,0)
39.67 2.2720 37.2 (4,0,0)
39.84 2.2628 11.9 (4,-1,-2)
39.86 2.2616 11.9 (0,1,2)
39.87 2.2610 11.9 (2,1,0)
39.87 2.2610 11.9 (2,-1,0)
46.96 1.9350 9.1 (5,0,-1)
46.97 1.9344 9.1 (5,-1,-1)
46.98 1.9343 9.1 (3,0,1)
46.99 1.9337 9.1 (3,1,1)
49.40 1.8448 19.5 (2,0,-2)
49.46 1.8427 19.4 (2,-2,-2)
53.47 1.7137 12.6 (6,-1,-2)
53.50 1.7127 12.6 (2,1,2)
53.50 1.7127 12.6 (4,1,0)
53.50 1.7127 12.6 (4,-1,0)
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Energy Properties

Formation Energy/atom
-0.21076
eV/atom
Energy/atom
-22.42234
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4223
eV/atom
Volume/atom
20.60
ų
c/a Ratio
0.4977

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
66.018
GPa
GVRH
33.563
GPa
Young's Modulus E
86.098
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.967
Vickers Hardness Est.
4.078
GPa
Ductility
Brittle
Anisotropy
8.057
Lame λ
43.643
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.2153
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.013%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9212
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.115
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
K-rich Multi-Component
Matrix Element
K · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.0570
Homogeneous Poisson ν
0.2830
Debye Temperature
287.4
K
Sound Velocity
2,500.2
m/s
Homogeneity
0.2830

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029347
Reference Citation

The crystal structure and related material properties of KPtN were obtained from the Materials Project database (MP-ID: mp-1029347, 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_KPtN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48163120
_cell_length_b   3.68538356
_cell_length_c   5.21672588
_cell_angle_alpha   45.01228417
_cell_angle_beta   119.88235237
_cell_angle_gamma   110.62275237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPtN
_chemical_formula_sum   'K2 Pt2 N2'
_cell_volume   123.57537750
_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  0.46537416  0.50077730  0.14088580  1.0
  K  K1  1  0.96609376  0.49929320  0.64230913  1.0
  Pt  Pt2  1  0.21560799  0.50123186  0.39052657  1.0
  Pt  Pt3  1  0.71565987  0.49879887  0.89182664  1.0
  N  N4  1  0.21558379  0.00132104  0.89047305  1.0
  N  N5  1  0.71567942  0.99857873  0.89197781  1.0
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