Mg6CrSi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017354 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CrSi
MP-ID
mp-1017354
Elements
3
Sites
16
Density
2.3471
g/cm³
Volume
319.66
ų
Cell a
4.9120
Å
Cell b
6.0615
Å
Cell c
10.7363
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 |
|---|---|---|---|
| 16.51 | 5.3681 | 7.0 | (0,0,2) |
| 16.80 | 5.2783 | 6.4 | (0,1,1) |
| 18.06 | 4.9120 | 4.6 | (1,0,0) |
| 24.57 | 3.6239 | 3.4 | (1,0,2) |
| 24.76 | 3.5959 | 4.7 | (1,1,1) |
| 28.97 | 3.0817 | 1.7 | (0,1,3) |
| 29.47 | 3.0307 | 1.3 | (0,2,0) |
| 33.38 | 2.6841 | 12.7 | (0,0,4) |
| 33.97 | 2.6392 | 26.4 | (0,2,2) |
| 34.35 | 2.6105 | 2.2 | (1,1,3) |
| 34.78 | 2.5793 | 1.6 | (1,2,0) |
| 36.59 | 2.4560 | 39.5 | (2,0,0) |
| 38.21 | 2.3554 | 53.4 | (1,0,4) |
| 38.73 | 2.3249 | 100.0 | (1,2,2) |
| 40.39 | 2.2334 | 1.2 | (2,0,2) |
| 40.51 | 2.2268 | 1.4 | (2,1,1) |
| 48.98 | 1.8598 | 1.5 | (1,2,4) |
| 50.36 | 1.8119 | 7.4 | (2,0,4) |
| 50.78 | 1.7979 | 15.8 | (2,2,2) |
| 60.04 | 1.5409 | 17.1 | (0,2,6) |
| 61.16 | 1.5154 | 8.1 | (0,4,0) |
| 66.94 | 1.3978 | 9.3 | (3,0,4) |
| 67.30 | 1.3913 | 17.8 | (3,2,2) |
| 70.12 | 1.3420 | 1.5 | (0,0,8) |
Energy Properties
Formation Energy/atom
0.18519
eV/atom
Energy/atom
-2.92246
eV/atom
Energy above Hull
0.2662
eV/atom
Uncorrected Energy
-2.9313
eV/atom
Volume/atom
19.98
ų
c/a Ratio
2.1857
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.7062
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.024110
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
0.5190
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.934%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2122
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.853
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
0.651
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-1017354
Reference Citation
The crystal structure and related material properties of Mg6CrSi were obtained from the Materials Project database (MP-ID: mp-1017354, 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_Mg6CrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91201800
_cell_length_b 6.06147200
_cell_length_c 10.73625700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrSi
_chemical_formula_sum 'Mg12 Cr2 Si2'
_cell_volume 319.66195548
_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 0.25055700 0.41680300 1.0
Mg Mg1 1 0.50000000 0.74944300 0.41680300 1.0
Mg Mg2 1 0.00000000 0.74798800 0.08569500 1.0
Mg Mg3 1 0.00000000 0.25201200 0.08569500 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33029500 1.0
Mg Mg5 1 0.00000000 0.50000000 0.32899600 1.0
Mg Mg6 1 0.50000000 0.75055700 0.91680300 1.0
Mg Mg7 1 0.50000000 0.24944300 0.91680300 1.0
Mg Mg8 1 0.00000000 0.24798800 0.58569500 1.0
Mg Mg9 1 0.00000000 0.75201200 0.58569500 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83029500 1.0
Mg Mg11 1 0.00000000 0.00000000 0.82899600 1.0
Cr Cr12 1 0.50000000 0.50000000 0.16737500 1.0
Cr Cr13 1 0.50000000 0.00000000 0.66737500 1.0
Si Si14 1 0.50000000 0.00000000 0.16833600 1.0
Si Si15 1 0.50000000 0.50000000 0.66833600 1.0
