KMg3
Traditional Materials TRAMP-ID: mp-1016287 · Space group: Pmm2 (#25)
Basic Information
Formula
KMg3
MP-ID
mp-1016287
Elements
2
Sites
4
Density
1.4957
g/cm³
Volume
124.36
ų
Cell a
3.2419
Å
Cell b
5.2703
Å
Cell c
7.2785
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.82 | 5.2703 | 4.8 | (0,1,0) |
| 20.81 | 4.2687 | 29.0 | (0,1,1) |
| 24.46 | 3.6393 | 11.4 | (0,0,2) |
| 27.51 | 3.2419 | 1.4 | (1,0,0) |
| 29.84 | 2.9947 | 95.3 | (0,1,2) |
| 30.18 | 2.9615 | 47.2 | (1,0,1) |
| 32.42 | 2.7613 | 1.7 | (1,1,0) |
| 34.02 | 2.6352 | 45.1 | (0,2,0) |
| 34.75 | 2.5818 | 100.0 | (1,1,1) |
| 37.05 | 2.4262 | 9.7 | (0,0,3) |
| 37.14 | 2.4207 | 8.9 | (1,0,2) |
| 40.95 | 2.2039 | 4.3 | (0,1,3) |
| 41.03 | 2.1998 | 9.4 | (1,1,2) |
| 42.35 | 2.1344 | 4.6 | (0,2,2) |
| 46.11 | 1.9686 | 26.9 | (1,2,1) |
| 46.77 | 1.9425 | 16.5 | (1,0,3) |
| 50.05 | 1.8226 | 11.6 | (1,1,3) |
| 50.13 | 1.8196 | 4.4 | (0,0,4) |
| 51.18 | 1.7849 | 7.0 | (0,2,3) |
| 51.25 | 1.7827 | 6.4 | (1,2,2) |
| 53.26 | 1.7200 | 6.7 | (0,1,4) |
| 53.67 | 1.7077 | 1.7 | (0,3,1) |
| 56.80 | 1.6210 | 9.3 | (2,0,0) |
| 58.14 | 1.5868 | 2.9 | (1,0,4) |
Energy Properties
Formation Energy/atom
0.20352
eV/atom
Energy/atom
-4.42802
eV/atom
Energy above Hull
0.2035
eV/atom
Uncorrected Energy
-1.2743
eV/atom
Volume/atom
31.09
ų
c/a Ratio
2.2451
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.671
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016287
Reference Citation
The crystal structure and related material properties of KMg3 were obtained from the Materials Project database (MP-ID: mp-1016287, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_KMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24193800
_cell_length_b 5.27029000
_cell_length_c 7.27852600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3
_chemical_formula_sum 'K1 Mg3'
_cell_volume 124.36055622
_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 0.50000000 0.00000000 0.14013700 1.0
Mg Mg1 1 0.00000000 0.00000000 0.64884900 1.0
Mg Mg2 1 0.00000000 0.50000000 0.41638700 1.0
Mg Mg3 1 0.50000000 0.50000000 0.79462700 1.0
