Mg6MoC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016643 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6MoC
MP-ID
mp-1016643
Elements
3
Sites
16
Density
2.9595
g/cm³
Volume
284.79
ų
Cell a
4.8018
Å
Cell b
5.5254
Å
Cell c
10.7339
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 |
|---|---|---|---|
| 16.52 | 5.3669 | 26.8 | (0,0,2) |
| 18.06 | 4.9127 | 69.7 | (0,1,1) |
| 18.48 | 4.8018 | 15.5 | (1,0,0) |
| 24.88 | 3.5786 | 10.8 | (1,0,2) |
| 25.95 | 3.4339 | 60.6 | (1,1,1) |
| 29.75 | 3.0033 | 19.3 | (0,1,3) |
| 32.41 | 2.7627 | 3.7 | (0,2,0) |
| 33.39 | 2.6835 | 8.0 | (0,0,4) |
| 35.25 | 2.5463 | 30.5 | (1,1,3) |
| 36.58 | 2.4564 | 44.6 | (0,2,2) |
| 37.46 | 2.4009 | 51.9 | (2,0,0) |
| 37.56 | 2.3947 | 4.8 | (1,2,0) |
| 38.43 | 2.3425 | 88.6 | (1,0,4) |
| 41.19 | 2.1916 | 4.8 | (2,0,2) |
| 41.28 | 2.1868 | 100.0 | (1,2,2) |
| 41.88 | 2.1571 | 16.7 | (2,1,1) |
| 45.32 | 2.0011 | 8.3 | (0,1,5) |
| 47.22 | 1.9249 | 2.0 | (0,2,4) |
| 48.55 | 1.8753 | 10.0 | (2,1,3) |
| 49.34 | 1.8471 | 8.4 | (1,1,5) |
| 50.26 | 1.8153 | 4.3 | (0,3,1) |
| 50.35 | 1.8122 | 1.9 | (2,2,0) |
| 51.04 | 1.7893 | 4.4 | (2,0,4) |
| 51.12 | 1.7867 | 4.9 | (1,2,4) |
Energy Properties
Formation Energy/atom
0.76447
eV/atom
Energy/atom
-2.96796
eV/atom
Energy above Hull
0.7854
eV/atom
Uncorrected Energy
-2.9680
eV/atom
Volume/atom
17.80
ų
c/a Ratio
2.2354
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.125
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
0.4793
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4629
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.551
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
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-1016643
Reference Citation
The crystal structure and related material properties of Mg6MoC were obtained from the Materials Project database (MP-ID: mp-1016643, 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_Mg6MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80177800
_cell_length_b 5.52541900
_cell_length_c 10.73386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6MoC
_chemical_formula_sum 'Mg12 Mo2 C2'
_cell_volume 284.78921893
_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 0.50000000 0.24942100 0.42663600 1.0
Mg Mg1 1 0.50000000 0.75057900 0.42663600 1.0
Mg Mg2 1 0.00000000 0.75528200 0.08058700 1.0
Mg Mg3 1 0.00000000 0.24471800 0.08058700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32445800 1.0
Mg Mg5 1 0.00000000 0.50000000 0.30887700 1.0
Mg Mg6 1 0.50000000 0.74942100 0.92663600 1.0
Mg Mg7 1 0.50000000 0.25057900 0.92663600 1.0
Mg Mg8 1 0.00000000 0.25528200 0.58058700 1.0
Mg Mg9 1 0.00000000 0.74471800 0.58058700 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82445800 1.0
Mg Mg11 1 0.00000000 0.00000000 0.80887700 1.0
Mo Mo12 1 0.50000000 0.00000000 0.17966300 1.0
Mo Mo13 1 0.50000000 0.50000000 0.67966300 1.0
C C14 1 0.50000000 0.50000000 0.17255100 1.0
C C15 1 0.50000000 0.00000000 0.67255100 1.0
