KY
Traditional Materials TRAMP-ID: mp-1185083 · Space group: P-6m2 (#187)
Basic Information
Formula
KY
MP-ID
mp-1185083
Elements
2
Sites
2
Density
2.5431
g/cm³
Volume
83.58
ų
Cell a
3.6698
Å
Cell b
3.6700
Å
Cell c
7.1673
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.02
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 12.35 | 7.1673 | 67.5 | (0,0,0,1) |
| 24.85 | 3.5836 | 100.0 | (0,0,0,2) |
| 28.07 | 3.1785 | 25.7 | (1,-1,0,0) |
| 28.08 | 3.1777 | 25.7 | (0,1,-1,0) |
| 28.08 | 3.1775 | 25.7 | (1,0,-1,0) |
| 30.77 | 2.9056 | 44.4 | (1,-1,0,1) |
| 30.77 | 2.9056 | 44.4 | (1,-1,0,-1) |
| 30.78 | 2.9050 | 44.4 | (0,1,-1,-1) |
| 30.78 | 2.9050 | 44.4 | (0,1,-1,1) |
| 30.78 | 2.9049 | 88.7 | (1,0,-1,1) |
| 37.65 | 2.3891 | 4.7 | (0,0,0,3) |
| 37.83 | 2.3779 | 11.4 | (1,-1,0,2) |
| 37.83 | 2.3779 | 11.4 | (1,-1,0,-2) |
| 37.84 | 2.3776 | 11.4 | (0,1,-1,-2) |
| 37.84 | 2.3776 | 11.4 | (0,1,-1,2) |
| 37.84 | 2.3775 | 11.4 | (1,0,-1,2) |
| 37.84 | 2.3775 | 11.4 | (1,0,-1,-2) |
| 47.62 | 1.9098 | 12.4 | (1,-1,0,3) |
| 47.62 | 1.9098 | 12.4 | (1,-1,0,-3) |
| 47.62 | 1.9096 | 12.4 | (0,1,-1,-3) |
| 47.62 | 1.9096 | 12.4 | (0,1,-1,3) |
| 47.62 | 1.9096 | 24.8 | (1,0,-1,3) |
| 49.68 | 1.8350 | 13.7 | (1,-2,1,0) |
| 49.69 | 1.8349 | 13.7 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
0.49955
eV/atom
Energy/atom
-12.66638
eV/atom
Energy above Hull
0.4996
eV/atom
Uncorrected Energy
-3.2889
eV/atom
Volume/atom
41.79
ų
c/a Ratio
1.9531
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0116
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
K · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185083
Reference Citation
The crystal structure and related material properties of KY were obtained from the Materials Project database (MP-ID: mp-1185083, 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_KY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66976106
_cell_length_b 3.67000733
_cell_length_c 7.16726600
_cell_angle_alpha 90.00003345
_cell_angle_beta 89.99997639
_cell_angle_gamma 120.01822126
_symmetry_Int_Tables_number 1
_chemical_formula_structural KY
_chemical_formula_sum 'K1 Y1'
_cell_volume 83.58129658
_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 0.66665700 0.33334200 0.74999900 1.0
Y Y1 1 0.33334300 0.66666100 0.25000000 1.0
