Mg5Co19P12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294389 · Space group: P-62m (#189)
Basic Information
Formula
Mg5Co19P12
MP-ID
mp-3294389
Elements
3
Sites
36
Density
6.3758
g/cm³
Volume
420.08
ų
Cell a
11.7007
Å
Cell b
11.7007
Å
Cell c
3.5431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 8.73 | 10.1331 | 6.4 | (1,0,-1,0) |
| 15.14 | 5.8503 | 26.2 | (2,-1,-1,0) |
| 17.50 | 5.0665 | 1.6 | (2,0,-2,0) |
| 23.22 | 3.8299 | 21.0 | (3,-1,-2,0) |
| 26.65 | 3.3445 | 5.8 | (1,0,-1,1) |
| 30.56 | 2.9252 | 3.5 | (4,-2,-2,0) |
| 34.48 | 2.6008 | 7.5 | (3,-1,-2,1) |
| 38.73 | 2.3247 | 2.0 | (5,-2,-3,0) |
| 39.97 | 2.2557 | 100.0 | (4,-2,-2,1) |
| 40.81 | 2.2112 | 6.6 | (5,-1,-4,0) |
| 40.99 | 2.2018 | 22.5 | (4,-1,-3,1) |
| 44.72 | 2.0266 | 4.6 | (5,0,-5,0) |
| 46.57 | 1.9501 | 3.2 | (3,3,-6,0) |
| 46.57 | 1.9501 | 1.6 | (6,-3,-3,0) |
| 47.48 | 1.9150 | 2.9 | (6,-2,-4,0) |
| 48.53 | 1.8759 | 18.4 | (5,-1,-4,1) |
| 50.12 | 1.8200 | 13.3 | (6,-1,-5,0) |
| 51.59 | 1.7715 | 26.1 | (0,0,0,2) |
| 51.98 | 1.7592 | 31.9 | (5,0,-5,1) |
| 53.65 | 1.7084 | 2.3 | (6,-3,-3,1) |
| 54.09 | 1.6955 | 1.7 | (2,-1,-1,2) |
| 54.32 | 1.6889 | 6.3 | (0,6,-6,0) |
| 54.32 | 1.6889 | 12.7 | (6,0,-6,0) |
| 54.47 | 1.6847 | 1.0 | (6,-2,-4,1) |
Energy Properties
Formation Energy/atom
-0.55441
eV/atom
Energy/atom
-11.11890
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.1189
eV/atom
Volume/atom
11.67
ų
c/a Ratio
0.3028
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0182
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.528
Element Family
3d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9777
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1284
J/mol·K
Ω Parameter
0.7169
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.539%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2767
smaller = more stable mixing
VEC
6.694
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.232
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8899
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.704
Family
Co-based Alloy
Matrix Element
Co · 0.528
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294389
Reference Citation
The crystal structure and related material properties of Mg5Co19P12 were obtained from the Materials Project database (MP-ID: mp-3294389, 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_Mg5Co19P12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70066965
_cell_length_b 11.70067001
_cell_length_c 3.54308315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Co19P12
_chemical_formula_sum 'Mg5 Co19 P12'
_cell_volume 420.08137775
_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
Mg Mg0 1 0.33333300 0.66666700 0.50000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg2 1 0.18013024 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.18013024 0.00000000 1.0
Mg Mg4 1 0.81986976 0.81986976 0.00000000 1.0
Co Co5 1 0.19678056 0.37555915 0.50000000 1.0
Co Co6 1 0.62444085 0.82122241 0.50000000 1.0
Co Co7 1 0.17877759 0.80321944 0.50000000 1.0
Co Co8 1 0.82122241 0.62444085 0.50000000 1.0
Co Co9 1 0.80321944 0.17877759 0.50000000 1.0
Co Co10 1 0.37555915 0.19678056 0.50000000 1.0
Co Co11 1 0.55073572 0.00000000 0.50000000 1.0
Co Co12 1 1.00000000 0.55073572 0.50000000 1.0
Co Co13 1 0.44926428 0.44926428 0.50000000 1.0
Co Co14 1 0.12800655 0.48299306 0.00000000 1.0
Co Co15 1 0.51700694 0.64501349 0.00000000 1.0
Co Co16 1 0.35498651 0.87199345 0.00000000 1.0
Co Co17 1 0.64501349 0.51700694 0.00000000 1.0
Co Co18 1 0.87199345 0.35498651 0.00000000 1.0
Co Co19 1 0.48299306 0.12800655 0.00000000 1.0
Co Co20 1 0.71550736 0.00000000 0.00000000 1.0
Co Co21 1 0.00000000 0.71550736 0.00000000 1.0
Co Co22 1 0.28449264 0.28449264 0.00000000 1.0
Co Co23 1 0.00000000 0.00000000 0.50000000 1.0
P P24 1 0.36334811 0.00000000 0.50000000 1.0
P P25 1 0.00000000 0.36334811 0.50000000 1.0
P P26 1 0.63665189 0.63665189 0.50000000 1.0
P P27 1 0.31719919 0.48408374 0.00000000 1.0
P P28 1 0.51591626 0.83311645 0.00000000 1.0
P P29 1 0.16688355 0.68280081 0.00000000 1.0
P P30 1 0.83311645 0.51591626 0.00000000 1.0
P P31 1 0.68280081 0.16688355 0.00000000 1.0
P P32 1 0.48408374 0.31719919 0.00000000 1.0
P P33 1 0.82160295 0.00000000 0.50000000 1.0
P P34 1 0.00000000 0.82160295 0.50000000 1.0
P P35 1 0.17839705 0.17839705 0.50000000 1.0
