Basic Information
Formula
Mg2Co12P7
MP-ID
mp-10922
Elements
3
Sites
21
Density
6.6867
g/cm³
Volume
241.54
ų
Cell a
8.9681
Å
Cell b
8.9681
Å
Cell c
3.4678
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 11.39 | 7.7666 | 10.8 | (1,0,-1,0) |
| 19.80 | 4.4841 | 7.2 | (1,1,-2,0) |
| 19.80 | 4.4841 | 14.3 | (2,-1,-1,0) |
| 22.90 | 3.8833 | 1.3 | (2,0,-2,0) |
| 28.18 | 3.1665 | 2.5 | (1,0,-1,1) |
| 30.45 | 2.9355 | 1.4 | (2,1,-3,0) |
| 30.45 | 2.9355 | 2.7 | (3,-1,-2,0) |
| 32.64 | 2.7432 | 2.8 | (2,-1,-1,1) |
| 34.68 | 2.5866 | 2.4 | (2,0,-2,1) |
| 40.22 | 2.2420 | 3.8 | (4,-2,-2,0) |
| 40.25 | 2.2405 | 100.0 | (3,-1,-2,1) |
| 41.94 | 2.1541 | 3.1 | (4,-1,-3,0) |
| 43.63 | 2.0745 | 11.2 | (3,0,-3,1) |
| 46.79 | 1.9417 | 8.4 | (4,0,-4,0) |
| 48.34 | 1.8828 | 2.0 | (4,-2,-2,1) |
| 49.84 | 1.8298 | 26.2 | (4,-1,-3,1) |
| 51.27 | 1.7818 | 6.4 | (3,2,-5,0) |
| 51.27 | 1.7818 | 12.8 | (5,-2,-3,0) |
| 52.80 | 1.7339 | 20.2 | (0,0,0,2) |
| 54.11 | 1.6948 | 19.8 | (5,-1,-4,0) |
| 54.14 | 1.6942 | 12.5 | (4,0,-4,1) |
| 56.94 | 1.6172 | 2.1 | (2,-1,-1,2) |
| 58.21 | 1.5848 | 2.9 | (5,-2,-3,1) |
| 65.89 | 1.4176 | 2.6 | (5,0,-5,1) |
Energy Properties
Formation Energy/atom
-0.60741
eV/atom
Energy/atom
-6.64409
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.6441
eV/atom
Volume/atom
11.50
ų
c/a Ratio
0.3867
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9594
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.003970
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
1.3911
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2461
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.548
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10922
Reference Citation
The crystal structure and related material properties of Mg2Co12P7 were obtained from the Materials Project database (MP-ID: mp-10922, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Mg2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96811353
_cell_length_b 8.96811353
_cell_length_c 3.46778600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Co12P7
_chemical_formula_sum 'Mg2 Co12 P7'
_cell_volume 241.53781346
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.50000000 1.0
Co Co2 1 0.04862800 0.77548000 0.50000000 1.0
Co Co3 1 0.72685300 0.95137200 0.50000000 1.0
Co Co4 1 0.90599300 0.43881800 0.50000000 1.0
Co Co5 1 0.53282500 0.09400700 0.50000000 1.0
Co Co6 1 0.56118200 0.46717500 0.50000000 1.0
Co Co7 1 0.39221800 0.21196000 0.00000000 1.0
Co Co8 1 0.78804000 0.18025800 0.00000000 1.0
Co Co9 1 0.81974200 0.60778200 0.00000000 1.0
Co Co10 1 0.60032600 0.71008400 0.00000000 1.0
Co Co11 1 0.28991600 0.89024100 0.00000000 1.0
Co Co12 1 0.10975900 0.39967400 0.00000000 1.0
Co Co13 1 0.22452000 0.27314700 0.50000000 1.0
P P14 1 0.26121600 0.04100900 0.50000000 1.0
P P15 1 0.95899100 0.22020700 0.50000000 1.0
P P16 1 0.77979300 0.73878400 0.50000000 1.0
P P17 1 0.37632600 0.44894800 0.00000000 1.0
P P18 1 0.55105200 0.92737800 0.00000000 1.0
P P19 1 0.07262200 0.62367400 0.00000000 1.0
P P20 1 0.66666700 0.33333300 0.00000000 1.0
