K2SnBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31486 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

K2SnBi

MP-ID

mp-31486

Elements

Sites

Density

4.4651

g/cm³

Volume

603.78

Å³

Cell a

6.5879

Cell b

6.8161

Cell c

13.4461

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.99	6.8161	1.1	(0,1,0)
13.17	6.7231	8.1	(0,0,2)
14.57	6.0796	100.0	(0,1,1)
18.54	4.7865	19.8	(0,1,2)
18.86	4.7054	70.8	(1,0,2)
19.87	4.4678	57.9	(1,1,1)
22.97	3.8723	19.9	(1,1,2)
23.76	3.7449	9.8	(0,1,3)
26.15	3.4081	1.6	(0,2,0)
26.52	3.3615	1.1	(0,0,4)
26.99	3.3036	1.0	(0,2,1)
27.07	3.2940	15.4	(2,0,0)
27.39	3.2557	39.2	(1,1,3)
29.38	3.0398	6.0	(0,2,2)
29.63	3.0148	49.3	(0,1,4)
29.84	2.9943	15.6	(1,0,4)
30.13	2.9658	40.3	(2,1,0)
30.21	2.9580	29.4	(2,0,2)
30.27	2.9531	69.5	(1,2,1)
32.44	2.7601	10.5	(1,2,2)
32.67	2.7414	6.8	(1,1,4)
33.01	2.7135	16.4	(2,1,2)
33.02	2.7129	54.6	(0,2,3)
35.80	2.5085	7.5	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.34150

eV/atom

Energy/atom

-2.88209

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2715

eV/atom

Volume/atom

37.74

Å³

c/a Ratio

2.0410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

14.8919

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5854

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

K-rich Multi-Component

Matrix Element

K · 0.500

Related Tasks

Related computation task IDs (5)

aaadpeop aaadrhwy aaaelrvb aaaetrsr aaafxbov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31486

Reference Citation

The crystal structure and related material properties of K2SnBi were obtained from the Materials Project database (MP-ID: mp-31486, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_K2SnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58790816
_cell_length_b   6.81610235
_cell_length_c   13.44613075
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SnBi
_chemical_formula_sum   'K8 Sn4 Bi4'
_cell_volume   603.78312287
_cell_formula_units_Z   4
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  0.25000000  0.61596420  0.33402301  1.0
  K  K1  1  0.75000000  0.38403580  0.66597699  1.0
  K  K2  1  0.75000000  0.61596420  0.16597699  1.0
  K  K3  1  0.25000000  0.38403580  0.83402301  1.0
  K  K4  1  0.75000000  0.15832301  0.99145227  1.0
  K  K5  1  0.75000000  0.84167699  0.49145227  1.0
  K  K6  1  0.25000000  0.15832301  0.50854773  1.0
  K  K7  1  0.25000000  0.84167699  0.00854773  1.0
  Sn  Sn8  1  0.00000000  0.09554075  0.25000000  1.0
  Sn  Sn9  1  -0.00000000  0.90445925  0.75000000  1.0
  Sn  Sn10  1  0.50000000  0.90445925  0.75000000  1.0
  Sn  Sn11  1  0.50000000  0.09554075  0.25000000  1.0
  Bi  Bi12  1  0.25000000  0.65835607  0.60674898  1.0
  Bi  Bi13  1  0.75000000  0.34164393  0.39325102  1.0
  Bi  Bi14  1  0.75000000  0.65835607  0.89325102  1.0
  Bi  Bi15  1  0.25000000  0.34164393  0.10674898  1.0

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