Mg6CoMo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022041 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CoMo
MP-ID
mp-1022041
Elements
3
Sites
16
Density
3.3497
g/cm³
Volume
298.14
ų
Cell a
4.6591
Å
Cell b
5.8428
Å
Cell c
10.9520
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.19 | 5.4760 | 52.1 | (0,0,2) |
| 17.20 | 5.1550 | 99.8 | (0,1,1) |
| 19.05 | 4.6591 | 4.1 | (1,0,0) |
| 25.10 | 3.5485 | 11.0 | (1,0,2) |
| 25.77 | 3.4566 | 9.5 | (1,1,1) |
| 28.84 | 3.0960 | 16.4 | (0,1,3) |
| 30.60 | 2.9214 | 12.1 | (0,2,0) |
| 32.71 | 2.7380 | 1.9 | (0,0,4) |
| 34.79 | 2.5786 | 20.1 | (1,1,3) |
| 34.81 | 2.5775 | 63.6 | (0,2,2) |
| 36.30 | 2.4751 | 1.6 | (1,2,0) |
| 38.12 | 2.3606 | 95.8 | (1,0,4) |
| 38.65 | 2.3296 | 52.2 | (2,0,0) |
| 39.97 | 2.2554 | 100.0 | (1,2,2) |
| 42.16 | 2.1437 | 8.9 | (2,0,2) |
| 42.59 | 2.1229 | 19.1 | (2,1,1) |
| 44.16 | 2.0510 | 1.4 | (0,1,5) |
| 45.40 | 1.9977 | 3.4 | (0,2,4) |
| 47.41 | 1.9175 | 5.4 | (0,3,1) |
| 48.50 | 1.8772 | 18.4 | (1,1,5) |
| 48.93 | 1.8615 | 7.2 | (2,1,3) |
| 49.65 | 1.8361 | 12.2 | (1,2,4) |
| 50.08 | 1.8214 | 5.7 | (2,2,0) |
| 51.51 | 1.7743 | 1.0 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.27367
eV/atom
Energy/atom
-3.19657
eV/atom
Energy above Hull
0.2793
eV/atom
Uncorrected Energy
-3.1966
eV/atom
Volume/atom
18.63
ų
c/a Ratio
2.3507
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0301
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.5827
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3153
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.386
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.642
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022041
Reference Citation
The crystal structure and related material properties of Mg6CoMo were obtained from the Materials Project database (MP-ID: mp-1022041, 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_Mg6CoMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65911500
_cell_length_b 5.84274700
_cell_length_c 10.95202800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoMo
_chemical_formula_sum 'Mg12 Co2 Mo2'
_cell_volume 298.13643685
_cell_formula_units_Z 2
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 0.26210000 0.08276600 1.0
Mg Mg1 1 0.00000000 0.73790000 0.08276600 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32590500 1.0
Mg Mg3 1 0.50000000 0.74306600 0.42269900 1.0
Mg Mg4 1 0.50000000 0.25693400 0.42269900 1.0
Mg Mg5 1 0.50000000 0.00000000 0.17115000 1.0
Mg Mg6 1 0.00000000 0.76210000 0.58276600 1.0
Mg Mg7 1 0.00000000 0.23790000 0.58276600 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82590500 1.0
Mg Mg9 1 0.50000000 0.24306600 0.92269900 1.0
Mg Mg10 1 0.50000000 0.75693400 0.92269900 1.0
Mg Mg11 1 0.50000000 0.50000000 0.67115000 1.0
Co Co12 1 0.00000000 0.50000000 0.29785800 1.0
Co Co13 1 0.00000000 0.00000000 0.79785800 1.0
Mo Mo14 1 0.50000000 0.50000000 0.19415800 1.0
Mo Mo15 1 0.50000000 0.00000000 0.69415800 1.0
