KLu
Traditional Materials TRAMP-ID: mp-973245 · Space group: P-6m2 (#187)
Basic Information
Formula
KLu
MP-ID
mp-973245
Elements
2
Sites
2
Density
4.4781
g/cm³
Volume
79.38
ų
Cell a
3.5921
Å
Cell b
3.5921
Å
Cell c
7.1036
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 12.46 | 7.1036 | 62.2 | (0,0,0,1) |
| 25.07 | 3.5518 | 35.2 | (0,0,0,2) |
| 28.70 | 3.1108 | 39.7 | (1,0,-1,0) |
| 31.39 | 2.8496 | 100.0 | (1,0,-1,1) |
| 38.00 | 2.3679 | 4.6 | (0,0,0,3) |
| 38.47 | 2.3402 | 24.6 | (1,0,-1,2) |
| 38.47 | 2.3402 | 12.3 | (1,-1,0,2) |
| 48.30 | 1.8841 | 29.9 | (1,0,-1,3) |
| 50.84 | 1.7960 | 15.0 | (2,-1,-1,0) |
| 51.46 | 1.7759 | 4.8 | (0,0,0,4) |
| 52.56 | 1.7412 | 11.3 | (2,-1,-1,1) |
| 57.50 | 1.6028 | 20.7 | (2,-1,-1,2) |
| 59.42 | 1.5554 | 5.3 | (2,0,-2,0) |
| 59.98 | 1.5423 | 10.3 | (1,0,-1,4) |
| 60.98 | 1.5194 | 9.9 | (2,0,-2,1) |
| 60.98 | 1.5194 | 4.9 | (2,-2,0,1) |
| 65.20 | 1.4310 | 2.0 | (1,1,-2,3) |
| 65.20 | 1.4310 | 4.0 | (2,-1,-1,3) |
| 65.51 | 1.4248 | 8.0 | (2,0,-2,2) |
| 72.74 | 1.3000 | 8.7 | (2,0,-2,3) |
| 73.24 | 1.2923 | 8.6 | (1,0,-1,5) |
| 75.25 | 1.2628 | 9.2 | (2,-1,-1,4) |
| 81.26 | 1.1839 | 1.3 | (0,0,0,6) |
| 81.94 | 1.1758 | 4.3 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
0.56950
eV/atom
Energy/atom
-21.47957
eV/atom
Energy above Hull
0.5695
eV/atom
Uncorrected Energy
-2.2462
eV/atom
Volume/atom
39.69
ų
c/a Ratio
1.9776
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
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
0.344
Family
Binary Alloy
Matrix Element
K · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973245
Reference Citation
The crystal structure and related material properties of KLu were obtained from the Materials Project database (MP-ID: mp-973245, 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_KLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59206788
_cell_length_b 3.59206788
_cell_length_c 7.10358800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999776
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLu
_chemical_formula_sum 'K1 Lu1'
_cell_volume 79.37751087
_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 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.66666700 0.33333300 0.00000000 1.0
