KSn2
传统材料 TRAMP-ID: mp-1103373 · Space group: P6_3/mmc (#194)
Basic Information
Formula
KSn2
MP-ID
mp-1103373
Elements
2
Sites
12
Density
4.8999
g/cm³
Volume
374.84
ų
Cell a
6.5252
Å
Cell b
6.5252
Å
Cell c
10.1636
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.98
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.68 | 5.6520 | 45.9 | (1,0,-1,0) |
| 15.68 | 5.6505 | 22.8 | (1,-1,0,0) |
| 17.45 | 5.0818 | 33.5 | (0,0,0,2) |
| 17.96 | 4.9396 | 21.1 | (1,0,-1,1) |
| 17.96 | 4.9386 | 10.6 | (1,-1,0,1) |
| 23.54 | 3.7789 | 2.4 | (1,0,-1,2) |
| 23.55 | 3.7785 | 1.2 | (1,-1,0,2) |
| 27.33 | 3.2635 | 2.4 | (1,1,-2,0) |
| 27.34 | 3.2626 | 4.8 | (2,-1,-1,0) |
| 30.77 | 2.9058 | 30.7 | (1,0,-1,3) |
| 30.77 | 2.9056 | 15.4 | (1,-1,0,3) |
| 31.66 | 2.8260 | 4.8 | (2,0,-2,0) |
| 31.67 | 2.8253 | 2.4 | (2,-2,0,0) |
| 32.61 | 2.7460 | 38.1 | (1,1,-2,2) |
| 32.62 | 2.7455 | 76.2 | (2,-1,-1,2) |
| 32.90 | 2.7227 | 100.0 | (2,0,-2,1) |
| 32.90 | 2.7221 | 50.0 | (2,-2,0,1) |
| 35.32 | 2.5409 | 39.6 | (0,0,0,4) |
| 36.38 | 2.4698 | 49.6 | (2,0,-2,2) |
| 36.38 | 2.4693 | 24.7 | (2,-2,0,2) |
| 38.86 | 2.3175 | 18.3 | (1,0,-1,4) |
| 38.86 | 2.3174 | 9.2 | (1,-1,0,4) |
| 41.62 | 2.1701 | 28.2 | (2,0,-2,3) |
| 41.62 | 2.1698 | 14.1 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.15170
eV/atom
Energy/atom
-3.20187
eV/atom
Energy above Hull
0.0733
eV/atom
Uncorrected Energy
-3.2019
eV/atom
Volume/atom
31.24
ų
c/a Ratio
1.5576
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.739
Family
Binary Alloy
Matrix Element
Sn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103373
Reference Citation
The crystal structure and related material properties of KSn2 were obtained from the Materials Project database (MP-ID: mp-1103373, 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
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Raw CIF Data
# generated using pymatgen
data_KSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52522427
_cell_length_b 6.52522427
_cell_length_c 10.16364467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98258028
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSn2
_chemical_formula_sum 'K4 Sn8'
_cell_volume 374.84109412
_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 0.66663500 0.33336500 0.56719614 1.0
K K1 1 0.33336500 0.66663500 0.43280386 1.0
K K2 1 0.33336500 0.66663500 0.06719614 1.0
K K3 1 0.66663500 0.33336500 0.93280386 1.0
Sn Sn4 1 -0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 -0.00000000 0.00000000 0.00000000 1.0
Sn Sn6 1 0.16762168 0.33535293 0.75000000 1.0
Sn Sn7 1 0.16780886 0.83219114 0.75000000 1.0
Sn Sn8 1 0.66464707 0.83237832 0.75000000 1.0
Sn Sn9 1 0.83237832 0.66464707 0.25000000 1.0
Sn Sn10 1 0.83219114 0.16780886 0.25000000 1.0
Sn Sn11 1 0.33535293 0.16762168 0.25000000 1.0
