Mg6ZrCr
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022472 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6ZrCr
MP-ID
mp-1022472
Elements
3
Sites
16
Density
2.7889
g/cm³
Volume
344.20
ų
Cell a
4.9565
Å
Cell b
6.2664
Å
Cell c
11.0820
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 |
|---|---|---|---|
| 16.00 | 5.5410 | 18.5 | (0,0,2) |
| 16.25 | 5.4547 | 58.6 | (0,1,1) |
| 17.90 | 4.9565 | 4.1 | (1,0,0) |
| 24.09 | 3.6942 | 15.1 | (1,0,2) |
| 24.26 | 3.6683 | 12.7 | (1,1,1) |
| 28.04 | 3.1822 | 4.7 | (0,1,3) |
| 28.49 | 3.1332 | 8.2 | (0,2,0) |
| 32.31 | 2.7705 | 7.0 | (0,0,4) |
| 32.84 | 2.7274 | 37.7 | (0,2,2) |
| 33.46 | 2.6778 | 19.3 | (1,1,3) |
| 33.85 | 2.6484 | 1.7 | (1,2,0) |
| 36.25 | 2.4783 | 41.8 | (2,0,0) |
| 37.18 | 2.4184 | 67.7 | (1,0,4) |
| 37.64 | 2.3895 | 100.0 | (1,2,2) |
| 39.85 | 2.2623 | 3.6 | (2,0,2) |
| 39.96 | 2.2563 | 11.6 | (2,1,1) |
| 43.30 | 2.0896 | 1.5 | (0,1,5) |
| 44.12 | 2.0527 | 3.7 | (0,3,1) |
| 46.44 | 1.9553 | 2.4 | (2,1,3) |
| 46.73 | 1.9437 | 3.9 | (2,2,0) |
| 47.20 | 1.9255 | 8.3 | (1,1,5) |
| 47.49 | 1.9144 | 7.7 | (1,2,4) |
| 47.97 | 1.8965 | 2.8 | (1,3,1) |
| 49.34 | 1.8471 | 4.2 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.19255
eV/atom
Energy/atom
-3.30540
eV/atom
Energy above Hull
0.1986
eV/atom
Uncorrected Energy
-3.3054
eV/atom
Volume/atom
21.51
ų
c/a Ratio
2.2358
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.6433
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.019300
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
1.0984
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1150
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.853
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
B
Score
0.696
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-1022472
Reference Citation
The crystal structure and related material properties of Mg6ZrCr were obtained from the Materials Project database (MP-ID: mp-1022472, 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_Mg6ZrCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95654300
_cell_length_b 6.26640100
_cell_length_c 11.08204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZrCr
_chemical_formula_sum 'Mg12 Zr2 Cr2'
_cell_volume 344.20468277
_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 0.25778800 0.07972500 1.0
Mg Mg1 1 0.00000000 0.74221200 0.07972500 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33556000 1.0
Mg Mg3 1 0.50000000 0.74547800 0.41866900 1.0
Mg Mg4 1 0.50000000 0.25452200 0.41866900 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16775000 1.0
Mg Mg6 1 0.00000000 0.75778800 0.57972500 1.0
Mg Mg7 1 0.00000000 0.24221200 0.57972500 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83556000 1.0
Mg Mg9 1 0.50000000 0.24547800 0.91866900 1.0
Mg Mg10 1 0.50000000 0.75452200 0.91866900 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66775000 1.0
Zr Zr12 1 0.00000000 0.50000000 0.31978500 1.0
Zr Zr13 1 0.00000000 0.00000000 0.81978500 1.0
Cr Cr14 1 0.50000000 0.50000000 0.18011700 1.0
Cr Cr15 1 0.50000000 0.00000000 0.68011700 1.0
