Mg6CrNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021869 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CrNi
MP-ID
mp-1021869
Elements
3
Sites
16
Density
2.7848
g/cm³
Volume
305.92
ų
Cell a
4.8414
Å
Cell b
6.0400
Å
Cell c
10.4616
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 |
|---|---|---|---|
| 16.95 | 5.2308 | 8.1 | (0,0,2) |
| 16.95 | 5.2308 | 32.0 | (0,1,1) |
| 25.06 | 3.5531 | 8.4 | (1,0,2) |
| 25.06 | 3.5531 | 4.1 | (1,1,1) |
| 29.58 | 3.0200 | 4.7 | (0,2,0) |
| 34.29 | 2.6154 | 12.1 | (0,0,4) |
| 34.29 | 2.6154 | 24.7 | (0,2,2) |
| 35.02 | 2.5624 | 11.0 | (1,1,3) |
| 37.14 | 2.4207 | 39.3 | (2,0,0) |
| 39.15 | 2.3011 | 50.2 | (1,0,4) |
| 39.15 | 2.3011 | 100.0 | (1,2,2) |
| 41.09 | 2.1969 | 1.6 | (2,0,2) |
| 41.09 | 2.1969 | 6.4 | (2,1,1) |
| 45.90 | 1.9771 | 1.1 | (0,1,5) |
| 45.90 | 1.9770 | 1.3 | (0,3,1) |
| 48.18 | 1.8888 | 2.2 | (2,2,0) |
| 49.82 | 1.8303 | 2.7 | (1,1,5) |
| 49.82 | 1.8303 | 4.4 | (1,2,4) |
| 49.82 | 1.8303 | 2.1 | (1,3,1) |
| 51.44 | 1.7766 | 7.2 | (2,0,4) |
| 51.44 | 1.7765 | 14.6 | (2,2,2) |
| 56.06 | 1.6405 | 2.7 | (1,3,3) |
| 60.46 | 1.5312 | 1.0 | (2,3,1) |
| 61.40 | 1.5100 | 15.9 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.18984
eV/atom
Energy/atom
-2.96216
eV/atom
Energy above Hull
0.2472
eV/atom
Uncorrected Energy
-2.9622
eV/atom
Volume/atom
19.12
ų
c/a Ratio
2.1609
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9406
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025960
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
0.6125
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.740%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2150
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.790
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
0.664
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-1021869
Reference Citation
The crystal structure and related material properties of Mg6CrNi were obtained from the Materials Project database (MP-ID: mp-1021869, 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_Mg6CrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84143800
_cell_length_b 6.03995100
_cell_length_c 10.46164000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrNi
_chemical_formula_sum 'Mg12 Cr2 Ni2'
_cell_volume 305.91978207
_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 0.74185000 0.08789300 1.0
Mg Mg1 1 0.00000000 0.25815000 0.08789300 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33340700 1.0
Mg Mg3 1 0.50000000 0.26368700 0.41165300 1.0
Mg Mg4 1 0.50000000 0.73631300 0.41165300 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16550900 1.0
Mg Mg6 1 0.00000000 0.24185000 0.58789300 1.0
Mg Mg7 1 0.00000000 0.75815000 0.58789300 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83340700 1.0
Mg Mg9 1 0.50000000 0.76368700 0.91165300 1.0
Mg Mg10 1 0.50000000 0.23631300 0.91165300 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66550900 1.0
Cr Cr12 1 0.50000000 0.50000000 0.17239800 1.0
Cr Cr13 1 0.50000000 0.00000000 0.67239800 1.0
Ni Ni14 1 0.00000000 0.50000000 0.32959300 1.0
Ni Ni15 1 0.00000000 0.00000000 0.82959300 1.0
