Basic Information
Formula
CsMg14Ni
MP-ID
mp-1028353
Elements
3
Sites
16
Density
2.3127
g/cm³
Volume
381.88
ų
Cell a
6.4381
Å
Cell b
6.4381
Å
Cell c
10.6385
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 |
|---|---|---|---|
| 8.31 | 10.6385 | 2.5 | (0,0,0,1) |
| 15.90 | 5.5756 | 36.0 | (1,0,-1,0) |
| 16.67 | 5.3192 | 12.6 | (0,0,0,2) |
| 17.96 | 4.9384 | 8.3 | (1,0,-1,1) |
| 23.11 | 3.8487 | 29.5 | (1,0,-1,2) |
| 25.11 | 3.5462 | 4.2 | (0,0,0,3) |
| 27.71 | 3.2191 | 9.5 | (2,-1,-1,0) |
| 28.98 | 3.0811 | 4.9 | (2,-1,-1,1) |
| 29.86 | 2.9922 | 6.7 | (1,0,-1,3) |
| 32.11 | 2.7878 | 28.9 | (2,0,-2,0) |
| 32.51 | 2.7540 | 3.9 | (2,-1,-1,2) |
| 32.51 | 2.7540 | 7.8 | (1,1,-2,2) |
| 33.22 | 2.6967 | 3.9 | (2,0,-2,1) |
| 33.70 | 2.6596 | 23.2 | (0,0,0,4) |
| 36.39 | 2.4692 | 100.0 | (2,0,-2,2) |
| 37.47 | 2.4005 | 7.7 | (1,0,-1,4) |
| 41.19 | 2.1916 | 1.7 | (2,0,-2,3) |
| 42.92 | 2.1074 | 3.6 | (3,-1,-2,0) |
| 42.92 | 2.1074 | 1.8 | (1,2,-3,0) |
| 43.79 | 2.0672 | 1.4 | (3,-1,-2,1) |
| 44.17 | 2.0503 | 6.4 | (2,-1,-1,4) |
| 46.34 | 1.9592 | 9.8 | (3,-1,-2,2) |
| 47.23 | 1.9244 | 18.9 | (2,0,-2,4) |
| 49.01 | 1.8585 | 1.9 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
0.24223
eV/atom
Energy/atom
-1.60244
eV/atom
Energy above Hull
0.2709
eV/atom
Uncorrected Energy
-1.6024
eV/atom
Volume/atom
23.87
ų
c/a Ratio
1.6524
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.8229
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.017%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1984
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028353
Reference Citation
The crystal structure and related material properties of CsMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028353, 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_CsMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43811756
_cell_length_b 6.43811703
_cell_length_c 10.63844520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg14Ni
_chemical_formula_sum 'Cs1 Mg14 Ni1'
_cell_volume 381.87968030
_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
Cs Cs0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15413324 0.82706612 0.12500000 1.0
Mg Mg2 1 0.17346820 0.83673360 0.62500000 1.0
Mg Mg3 1 0.67293388 0.34586676 0.12500000 1.0
Mg Mg4 1 0.66326640 0.32653180 0.62500000 1.0
Mg Mg5 1 0.67293388 0.82706612 0.12500000 1.0
Mg Mg6 1 0.66326640 0.83673360 0.62500000 1.0
Mg Mg7 1 0.33138873 0.16861127 0.34193988 1.0
Mg Mg8 1 0.33138873 0.16861127 0.90806012 1.0
Mg Mg9 1 0.33138873 0.66277846 0.34193988 1.0
Mg Mg10 1 0.33138873 0.66277846 0.90806012 1.0
Mg Mg11 1 0.83722154 0.16861127 0.34193988 1.0
Mg Mg12 1 0.83722154 0.16861127 0.90806012 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38478563 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86521437 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
