KNd
Traditional Materials TRAMP-ID: mp-1185036 · Space group: P-6m2 (#187)
Basic Information
Formula
KNd
MP-ID
mp-1185036
Elements
2
Sites
2
Density
3.5005
g/cm³
Volume
86.97
ų
Cell a
3.7231
Å
Cell b
3.7230
Å
Cell c
7.2460
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
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 |
|---|---|---|---|
| 12.21 | 7.2460 | 100.0 | (0,0,0,1) |
| 24.57 | 3.6230 | 69.5 | (0,0,0,2) |
| 27.67 | 3.2244 | 24.5 | (1,-1,0,0) |
| 27.67 | 3.2240 | 24.5 | (1,0,-1,0) |
| 27.67 | 3.2239 | 24.5 | (0,1,-1,0) |
| 30.34 | 2.9459 | 33.3 | (1,-1,0,-1) |
| 30.34 | 2.9459 | 33.3 | (1,-1,0,1) |
| 30.34 | 2.9456 | 66.6 | (1,0,-1,1) |
| 30.35 | 2.9455 | 33.3 | (0,1,-1,1) |
| 30.35 | 2.9455 | 33.3 | (0,1,-1,-1) |
| 37.23 | 2.4154 | 7.3 | (0,0,0,3) |
| 37.33 | 2.4086 | 11.2 | (1,-1,0,-2) |
| 37.33 | 2.4086 | 11.2 | (1,-1,0,2) |
| 37.34 | 2.4085 | 11.1 | (1,0,-1,-2) |
| 37.34 | 2.4085 | 11.1 | (1,0,-1,2) |
| 37.34 | 2.4084 | 11.1 | (0,1,-1,2) |
| 37.34 | 2.4084 | 11.1 | (0,1,-1,-2) |
| 47.01 | 1.9331 | 9.7 | (1,-1,0,-3) |
| 47.01 | 1.9331 | 9.7 | (1,-1,0,3) |
| 47.01 | 1.9330 | 9.7 | (1,0,-1,-3) |
| 47.01 | 1.9330 | 9.7 | (1,0,-1,3) |
| 47.01 | 1.9330 | 9.7 | (0,1,-1,3) |
| 47.01 | 1.9330 | 9.7 | (0,1,-1,-3) |
| 48.93 | 1.8615 | 10.3 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
0.43882
eV/atom
Energy/atom
-17.27931
eV/atom
Energy above Hull
0.4388
eV/atom
Uncorrected Energy
-2.5005
eV/atom
Volume/atom
43.49
ų
c/a Ratio
1.9463
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0508
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000580
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-1185036
Reference Citation
The crystal structure and related material properties of KNd were obtained from the Materials Project database (MP-ID: mp-1185036, 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_KNd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72305601
_cell_length_b 3.72295498
_cell_length_c 7.24604000
_cell_angle_alpha 89.99972319
_cell_angle_beta 90.00014812
_cell_angle_gamma 120.00937465
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNd
_chemical_formula_sum 'K1 Nd1'
_cell_volume 86.97164402
_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 0.66666800 0.33333100 0.74999800 1.0
Nd Nd1 1 0.33332900 0.66666600 0.25000000 1.0
