Basic Information
Formula
KMg6Ni
MP-ID
mp-1021959
Elements
3
Sites
16
Density
2.2301
g/cm³
Volume
362.80
ų
Cell a
5.0717
Å
Cell b
6.4194
Å
Cell c
11.1436
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.91 | 5.5718 | 12.6 | (0,0,2) |
| 15.93 | 5.5625 | 9.5 | (0,1,1) |
| 17.49 | 5.0717 | 9.7 | (1,0,0) |
| 23.72 | 3.7506 | 9.0 | (1,0,2) |
| 23.74 | 3.7477 | 1.1 | (1,1,1) |
| 27.75 | 3.2151 | 1.2 | (0,1,3) |
| 27.79 | 3.2097 | 3.5 | (0,2,0) |
| 32.13 | 2.7859 | 15.8 | (0,0,4) |
| 32.18 | 2.7812 | 24.8 | (0,2,2) |
| 32.99 | 2.7154 | 1.5 | (1,1,3) |
| 33.03 | 2.7122 | 3.5 | (1,2,0) |
| 35.40 | 2.5358 | 36.7 | (2,0,0) |
| 36.81 | 2.4418 | 46.3 | (1,0,4) |
| 36.86 | 2.4386 | 100.0 | (1,2,2) |
| 39.03 | 2.3080 | 2.5 | (2,0,2) |
| 39.04 | 2.3074 | 2.2 | (2,1,1) |
| 42.99 | 2.1039 | 1.6 | (0,2,4) |
| 45.59 | 1.9898 | 1.6 | (2,2,0) |
| 46.71 | 1.9445 | 2.0 | (1,1,5) |
| 46.74 | 1.9433 | 3.0 | (1,2,4) |
| 46.79 | 1.9414 | 2.0 | (1,3,1) |
| 48.55 | 1.8753 | 9.3 | (2,0,4) |
| 48.59 | 1.8739 | 14.6 | (2,2,2) |
| 52.55 | 1.7414 | 1.7 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.29420
eV/atom
Energy/atom
-1.79259
eV/atom
Energy above Hull
0.3516
eV/atom
Uncorrected Energy
-1.7926
eV/atom
Volume/atom
22.68
ų
c/a Ratio
2.1972
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
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
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021959
Reference Citation
The crystal structure and related material properties of KMg6Ni were obtained from the Materials Project database (MP-ID: mp-1021959, 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_KMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07166400
_cell_length_b 6.41941400
_cell_length_c 11.14354800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Ni
_chemical_formula_sum 'K2 Mg12 Ni2'
_cell_volume 362.80172789
_cell_formula_units_Z 2
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 0.50000000 0.16439500 1.0
K K1 1 0.50000000 0.00000000 0.66439500 1.0
Mg Mg2 1 0.50000000 0.25385700 0.41685600 1.0
Mg Mg3 1 0.50000000 0.74614300 0.41685600 1.0
Mg Mg4 1 0.00000000 0.77706500 0.08625900 1.0
Mg Mg5 1 0.00000000 0.22293500 0.08625900 1.0
Mg Mg6 1 0.00000000 0.00000000 0.32469800 1.0
Mg Mg7 1 0.00000000 0.50000000 0.34319600 1.0
Mg Mg8 1 0.50000000 0.75385700 0.91685600 1.0
Mg Mg9 1 0.50000000 0.24614300 0.91685600 1.0
Mg Mg10 1 0.00000000 0.27706500 0.58625900 1.0
Mg Mg11 1 0.00000000 0.72293500 0.58625900 1.0
Mg Mg12 1 0.00000000 0.50000000 0.82469800 1.0
Mg Mg13 1 0.00000000 0.00000000 0.84319600 1.0
Ni Ni14 1 0.50000000 0.00000000 0.16147700 1.0
Ni Ni15 1 0.50000000 0.50000000 0.66147700 1.0
