Basic Information
Formula
KCeMg14
MP-ID
mp-1099106
Elements
3
Sites
16
Density
1.8070
g/cm³
Volume
477.37
ų
Cell a
7.1130
Å
Cell b
7.1130
Å
Cell c
10.8948
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 |
|---|---|---|---|
| 8.12 | 10.8948 | 20.8 | (0,0,0,1) |
| 14.38 | 6.1600 | 27.5 | (1,0,-1,0) |
| 16.27 | 5.4474 | 7.3 | (0,0,0,2) |
| 16.53 | 5.3623 | 23.7 | (1,0,-1,1) |
| 21.78 | 4.0807 | 22.6 | (1,0,-1,2) |
| 25.04 | 3.5565 | 7.9 | (2,-1,-1,0) |
| 26.36 | 3.3809 | 7.5 | (2,-1,-1,1) |
| 28.53 | 3.1284 | 6.1 | (1,0,-1,3) |
| 28.99 | 3.0800 | 28.2 | (2,0,-2,0) |
| 30.01 | 2.9780 | 9.8 | (2,-1,-1,2) |
| 30.15 | 2.9639 | 5.2 | (2,0,-2,1) |
| 32.88 | 2.7237 | 22.6 | (0,0,0,4) |
| 33.42 | 2.6811 | 100.0 | (2,0,-2,2) |
| 35.32 | 2.5410 | 4.2 | (2,-1,-1,3) |
| 36.06 | 2.4911 | 5.8 | (1,0,-1,4) |
| 38.32 | 2.3490 | 3.9 | (2,0,-2,3) |
| 38.67 | 2.3283 | 5.2 | (3,-1,-2,0) |
| 39.58 | 2.2769 | 5.7 | (3,-1,-2,1) |
| 41.77 | 2.1624 | 4.0 | (2,-1,-1,4) |
| 42.21 | 2.1409 | 2.4 | (2,1,-3,2) |
| 42.21 | 2.1409 | 4.8 | (3,-1,-2,2) |
| 44.08 | 2.0542 | 2.3 | (1,0,-1,5) |
| 44.10 | 2.0534 | 1.7 | (3,0,-3,0) |
| 44.40 | 2.0404 | 16.9 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.13765
eV/atom
Energy/atom
-5.81417
eV/atom
Energy above Hull
0.1664
eV/atom
Uncorrected Energy
-1.6811
eV/atom
Volume/atom
29.84
ų
c/a Ratio
1.5317
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3714
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.712
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1099106
Reference Citation
The crystal structure and related material properties of KCeMg14 were obtained from the Materials Project database (MP-ID: mp-1099106, 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_KCeMg14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11299580
_cell_length_b 7.11299580
_cell_length_c 10.89481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999812
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCeMg14
_chemical_formula_sum 'K1 Ce1 Mg14'
_cell_volume 477.37048568
_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 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00570500 0.50285200 0.00000000 1.0
Mg Mg3 1 0.00747300 0.50373600 0.50000000 1.0
Mg Mg4 1 0.49714800 0.99429500 0.00000000 1.0
Mg Mg5 1 0.49626400 0.99252700 0.50000000 1.0
Mg Mg6 1 0.49714800 0.50285200 0.00000000 1.0
Mg Mg7 1 0.49626400 0.50373600 0.50000000 1.0
Mg Mg8 1 0.16809700 0.83190300 0.25780000 1.0
Mg Mg9 1 0.16809700 0.83190300 0.74220000 1.0
Mg Mg10 1 0.16809700 0.33619400 0.25780000 1.0
Mg Mg11 1 0.16809700 0.33619400 0.74220000 1.0
Mg Mg12 1 0.66380600 0.83190300 0.25780000 1.0
Mg Mg13 1 0.66380600 0.83190300 0.74220000 1.0
Mg Mg14 1 0.66666700 0.33333300 0.25157700 1.0
Mg Mg15 1 0.66666700 0.33333300 0.74842300 1.0
