KSn3

Traditional Materials TRA

MP-ID: mp-1185151 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

KSn3

MP-ID

mp-1185151

Elements

Sites

Density

4.8983

g/cm³

Volume

267.97

Å³

Cell a

7.5379

Cell b

7.5379

Cell c

5.4456

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
13.56	6.5280	62.6	(1,0,-1,0)
21.25	4.1817	1.7	(1,0,-1,1)
23.61	3.7690	1.5	(2,-1,-1,0)
27.32	3.2640	7.5	(2,-2,0,0)
27.32	3.2640	15.0	(2,0,-2,0)
31.97	2.7996	100.0	(2,0,-2,1)
32.89	2.7228	27.2	(0,0,0,2)
35.73	2.5130	12.7	(1,0,-1,2)
36.41	2.4674	6.6	(3,-1,-2,0)
36.41	2.4674	3.3	(2,1,-3,0)
40.12	2.2474	14.3	(3,-1,-2,1)
40.12	2.2474	7.1	(2,1,-3,1)
41.50	2.1760	1.2	(3,-3,0,0)
41.50	2.1760	2.5	(3,0,-3,0)
43.27	2.0908	13.1	(2,0,-2,2)
44.86	2.0207	9.0	(3,-3,0,1)
44.86	2.0207	18.1	(3,0,-3,1)
48.30	1.8845	7.0	(4,-2,-2,0)
48.30	1.8845	3.5	(2,2,-4,0)
49.88	1.8283	8.0	(3,-1,-2,2)
53.32	1.7181	2.7	(4,-1,-3,1)
53.32	1.7181	1.3	(3,1,-4,1)
53.94	1.6999	3.6	(3,0,-3,2)
56.38	1.6320	1.6	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.12330

eV/atom

Energy/atom

-3.41333

eV/atom

Energy above Hull

0.0573

eV/atom

Uncorrected Energy

-20.1860

eV/atom

Volume/atom

33.50

Å³

c/a Ratio

0.7224

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

Sn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.768

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (2)

aaadvgcj aaaekrwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185151

Reference Citation

The crystal structure and related material properties of KSn3 were obtained from the Materials Project database (MP-ID: mp-1185151, 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_KSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53791851
_cell_length_b   7.53791851
_cell_length_c   5.44559063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSn3
_chemical_formula_sum   'K2 Sn6'
_cell_volume   267.96523485
_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  0.33333300  0.66666700  0.75000000  1.0
  K  K1  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn2  1  0.13462396  0.26924792  0.25000000  1.0
  Sn  Sn3  1  0.73075208  0.86537604  0.25000000  1.0
  Sn  Sn4  1  0.13462396  0.86537604  0.25000000  1.0
  Sn  Sn5  1  0.86537604  0.73075208  0.75000000  1.0
  Sn  Sn6  1  0.26924792  0.13462396  0.75000000  1.0
  Sn  Sn7  1  0.86537604  0.13462396  0.75000000  1.0

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