Basic Information
Formula
CsMg14Co
MP-ID
mp-1026858
Elements
3
Sites
16
Density
2.2859
g/cm³
Volume
386.54
ų
Cell a
6.4476
Å
Cell b
6.4476
Å
Cell c
10.7367
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 |
|---|---|---|---|
| 8.24 | 10.7367 | 3.0 | (0,0,0,1) |
| 15.87 | 5.5837 | 54.7 | (1,0,-1,0) |
| 16.51 | 5.3684 | 20.6 | (0,0,0,2) |
| 17.91 | 4.9539 | 13.4 | (1,0,-1,1) |
| 22.98 | 3.8699 | 43.7 | (1,0,-1,2) |
| 24.88 | 3.5789 | 8.1 | (0,0,0,3) |
| 27.67 | 3.2238 | 14.1 | (2,-1,-1,0) |
| 28.92 | 3.0876 | 8.6 | (2,-1,-1,1) |
| 29.65 | 3.0131 | 12.4 | (1,0,-1,3) |
| 32.06 | 2.7919 | 43.7 | (2,0,-2,0) |
| 32.39 | 2.7637 | 17.0 | (2,-1,-1,2) |
| 33.16 | 2.7020 | 7.1 | (2,0,-2,1) |
| 33.38 | 2.6842 | 33.3 | (0,0,0,4) |
| 36.27 | 2.4769 | 100.0 | (2,0,-2,2) |
| 36.27 | 2.4769 | 50.0 | (0,2,-2,2) |
| 37.17 | 2.4192 | 11.4 | (1,0,-1,4) |
| 41.00 | 2.2013 | 3.4 | (2,0,-2,3) |
| 42.85 | 2.1105 | 7.5 | (3,-1,-2,0) |
| 43.71 | 2.0708 | 1.2 | (3,-1,-2,1) |
| 43.71 | 2.0708 | 2.4 | (2,1,-3,1) |
| 43.89 | 2.0628 | 10.4 | (2,-1,-1,4) |
| 45.24 | 2.0042 | 1.2 | (1,0,-1,5) |
| 46.22 | 1.9641 | 15.3 | (3,-1,-2,2) |
| 46.96 | 1.9350 | 29.2 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.26220
eV/atom
Energy/atom
-5.78236
eV/atom
Energy above Hull
0.2622
eV/atom
Uncorrected Energy
-1.6414
eV/atom
Volume/atom
24.16
ų
c/a Ratio
1.6652
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0047
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.5521
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1929
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.539
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-1026858
Reference Citation
The crystal structure and related material properties of CsMg14Co were obtained from the Materials Project database (MP-ID: mp-1026858, 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_CsMg14Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44754832
_cell_length_b 6.44754779
_cell_length_c 10.73670943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg14Co
_chemical_formula_sum 'Cs1 Mg14 Co1'
_cell_volume 386.53693147
_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 0.15194122 0.82597011 0.12500000 1.0
Mg Mg2 1 0.17300488 0.83650194 0.62500000 1.0
Mg Mg3 1 0.67402989 0.34805878 0.12500000 1.0
Mg Mg4 1 0.66349806 0.32699512 0.62500000 1.0
Mg Mg5 1 0.67402989 0.82597011 0.12500000 1.0
Mg Mg6 1 0.66349806 0.83650194 0.62500000 1.0
Mg Mg7 1 0.32983256 0.17016744 0.33570391 1.0
Mg Mg8 1 0.32983256 0.17016744 0.91429609 1.0
Mg Mg9 1 0.32983256 0.65966611 0.33570391 1.0
Mg Mg10 1 0.32983256 0.65966611 0.91429609 1.0
Mg Mg11 1 0.84033389 0.17016744 0.33570391 1.0
Mg Mg12 1 0.84033389 0.17016744 0.91429609 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38576056 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86423944 1.0
Co Co15 1 0.16666700 0.33333300 0.12500000 1.0
