Mg6CrC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016677 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CrC
MP-ID
mp-1016677
Elements
3
Sites
16
Density
2.2315
g/cm³
Volume
312.30
ų
Cell a
3.1112
Å
Cell b
9.7040
Å
Cell c
10.3442
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 |
|---|---|---|---|
| 12.51 | 7.0773 | 74.0 | (0,1,1) |
| 17.14 | 5.1721 | 21.3 | (0,0,2) |
| 18.28 | 4.8520 | 12.5 | (0,2,0) |
| 25.17 | 3.5386 | 8.4 | (0,2,2) |
| 27.45 | 3.2490 | 1.3 | (0,1,3) |
| 28.69 | 3.1112 | 3.5 | (1,0,0) |
| 28.92 | 3.0872 | 15.5 | (0,3,1) |
| 31.41 | 2.8481 | 16.2 | (1,1,1) |
| 33.62 | 2.6660 | 2.8 | (1,0,2) |
| 34.24 | 2.6190 | 12.0 | (1,2,0) |
| 34.69 | 2.5860 | 35.7 | (0,0,4) |
| 37.06 | 2.4260 | 15.7 | (0,4,0) |
| 38.15 | 2.3591 | 17.1 | (0,3,3) |
| 38.53 | 2.3365 | 100.0 | (1,2,2) |
| 39.49 | 2.2821 | 9.7 | (0,2,4) |
| 40.13 | 2.2471 | 8.0 | (1,1,3) |
| 41.10 | 2.1964 | 23.6 | (0,4,2) |
| 41.19 | 2.1914 | 4.8 | (1,3,1) |
| 44.79 | 2.0234 | 2.6 | (0,1,5) |
| 45.62 | 1.9887 | 4.7 | (1,0,4) |
| 47.53 | 1.9131 | 1.2 | (1,4,0) |
| 47.68 | 1.9075 | 3.8 | (0,5,1) |
| 48.42 | 1.8798 | 9.4 | (1,3,3) |
| 49.54 | 1.8402 | 10.8 | (1,2,4) |
Energy Properties
Formation Energy/atom
0.26565
eV/atom
Energy/atom
-3.31771
eV/atom
Energy above Hull
0.2862
eV/atom
Uncorrected Energy
-3.3177
eV/atom
Volume/atom
19.52
ų
c/a Ratio
3.3249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0634
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.009810
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
0.4169
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.209%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4099
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.165
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
0.638
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-1016677
Reference Citation
The crystal structure and related material properties of Mg6CrC were obtained from the Materials Project database (MP-ID: mp-1016677, 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_Mg6CrC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11115200
_cell_length_b 9.70397100
_cell_length_c 10.34415900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrC
_chemical_formula_sum 'Mg12 Cr2 C2'
_cell_volume 312.29563004
_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 0.66009900 0.12090800 1.0
Mg Mg1 1 0.00000000 0.33990100 0.12090800 1.0
Mg Mg2 1 0.00000000 0.50000000 0.84697500 1.0
Mg Mg3 1 0.50000000 0.76754600 0.87734600 1.0
Mg Mg4 1 0.50000000 0.23245400 0.87734600 1.0
Mg Mg5 1 0.50000000 0.50000000 0.58423100 1.0
Mg Mg6 1 0.00000000 0.16009900 0.62090800 1.0
Mg Mg7 1 0.00000000 0.83990100 0.62090800 1.0
Mg Mg8 1 0.00000000 0.00000000 0.34697500 1.0
Mg Mg9 1 0.50000000 0.26754600 0.37734600 1.0
Mg Mg10 1 0.50000000 0.73245400 0.37734600 1.0
Mg Mg11 1 0.50000000 0.00000000 0.08423100 1.0
Cr Cr12 1 0.00000000 0.50000000 0.33895800 1.0
Cr Cr13 1 0.00000000 0.00000000 0.83895800 1.0
C C14 1 0.50000000 0.50000000 0.23332800 1.0
C C15 1 0.50000000 0.00000000 0.73332800 1.0
