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K3SmN6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080840 · Space group: C2/m (#12)

Basic Information

Formula
K3SmN6
MP-ID
mp-1080840
Elements
3
Sites
10
Density
2.1539
g/cm³
Volume
271.14
ų
Cell a
7.3168
Å
Cell b
7.3168
Å
Cell c
6.2522
Å
α Angle
78.70
°
β Angle
78.70
°
γ Angle
118.67
°
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
14.07 6.2936 49.1 (1,-1,0)
14.66 6.0443 100.0 (1,0,0)
15.35 5.7724 1.5 (0,0,1)
17.30 5.1254 85.0 (1,0,1)
20.88 4.2540 53.1 (1,-1,1)
24.66 3.6108 27.7 (1,0,-1)
24.85 3.5837 1.3 (2,-1,0)
25.86 3.4454 21.6 (1,1,0)
26.53 3.3603 35.0 (2,-1,1)
28.34 3.1487 17.6 (2,0,1)
28.36 3.1468 13.2 (2,-2,0)
29.46 3.0319 10.4 (1,0,2)
29.56 3.0221 9.2 (2,0,0)
30.98 2.8862 11.7 (0,0,2)
31.89 2.8058 35.1 (1,1,2)
31.92 2.8039 65.2 (2,-1,-1)
32.40 2.7629 4.5 (2,-2,1)
34.18 2.6235 5.6 (1,-1,2)
35.01 2.5627 8.8 (2,0,2)
36.83 2.4404 8.3 (2,1,1)
37.81 2.3796 1.0 (3,-1,1)
37.98 2.3693 13.9 (2,0,-1)
38.06 2.3646 13.7 (3,-2,0)
38.76 2.3235 18.9 (3,-1,0)
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Energy Properties

Formation Energy/atom
1.42352
eV/atom
Energy/atom
-8.83250
eV/atom
Energy above Hull
1.9244
eV/atom
Uncorrected Energy
-4.2758
eV/atom
Volume/atom
27.11
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
11.9901
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.044220
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.072%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0491
smaller = more stable mixing
VEC
3.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.312
Family
Interstitial Alloy
Matrix Element
N · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080840
Reference Citation

The crystal structure and related material properties of K3SmN6 were obtained from the Materials Project database (MP-ID: mp-1080840, 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_K3SmN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31675419
_cell_length_b   7.31675419
_cell_length_c   6.25218478
_cell_angle_alpha   78.70027991
_cell_angle_beta   78.70027991
_cell_angle_gamma   118.66881983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3SmN6
_chemical_formula_sum   'K3 Sm1 N6'
_cell_volume   271.13989394
_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
  K  K1  1  0.80466100  0.19533900  0.50000000  1.0
  K  K2  1  0.19533900  0.80466100  0.50000000  1.0
  Sm  Sm3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.81499800  0.81499800  0.76376000  1.0
  N  N5  1  0.18500200  0.18500200  0.23624000  1.0
  N  N6  1  0.07279600  0.33879000  0.76909200  1.0
  N  N7  1  0.33879000  0.07279600  0.76909200  1.0
  N  N8  1  0.92720400  0.66121000  0.23090800  1.0
  N  N9  1  0.66121000  0.92720400  0.23090800  1.0
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