CaMg6Ni
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1023382 · Space group: Amm2 (#38)
Basic Information
Formula
CaMg6Ni
MP-ID
mp-1023382
Elements
3
Sites
16
Density
2.2544
g/cm³
Volume
360.34
ų
Cell a
4.8919
Å
Cell b
6.2524
Å
Cell c
11.7814
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 |
|---|---|---|---|
| 15.04 | 5.8907 | 8.7 | (0,0,2) |
| 16.05 | 5.5228 | 30.2 | (0,1,1) |
| 18.13 | 4.8919 | 1.6 | (1,0,0) |
| 23.64 | 3.7634 | 15.5 | (1,0,2) |
| 24.31 | 3.6619 | 8.4 | (1,1,1) |
| 26.81 | 3.3256 | 1.7 | (0,1,3) |
| 28.55 | 3.1262 | 3.7 | (0,2,0) |
| 30.35 | 2.9454 | 9.1 | (0,0,4) |
| 32.42 | 2.7614 | 29.8 | (0,2,2) |
| 32.56 | 2.7502 | 18.3 | (1,1,3) |
| 35.58 | 2.5233 | 51.7 | (1,0,4) |
| 36.74 | 2.4459 | 39.7 | (2,0,0) |
| 37.40 | 2.4047 | 100.0 | (1,2,2) |
| 39.91 | 2.2589 | 1.6 | (2,0,2) |
| 40.33 | 2.2364 | 5.7 | (2,1,1) |
| 40.93 | 2.2049 | 7.6 | (0,1,5) |
| 42.15 | 2.1438 | 3.5 | (0,2,4) |
| 44.13 | 2.0523 | 1.4 | (0,3,1) |
| 45.10 | 2.0102 | 5.5 | (1,1,5) |
| 46.23 | 1.9636 | 3.3 | (0,0,6) |
| 46.24 | 1.9635 | 7.6 | (1,2,4) |
| 47.18 | 1.9264 | 1.7 | (2,2,0) |
| 48.08 | 1.8925 | 1.2 | (1,3,1) |
| 48.37 | 1.8817 | 4.7 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.07215
eV/atom
Energy/atom
-2.12392
eV/atom
Energy above Hull
0.1622
eV/atom
Uncorrected Energy
-2.1239
eV/atom
Volume/atom
22.52
ų
c/a Ratio
2.4084
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
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
0.000
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
0.8003
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.398%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2360
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.006
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
0.720
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-1023382
Reference Citation
The crystal structure and related material properties of CaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1023382, 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_CaMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89185200
_cell_length_b 6.25237600
_cell_length_c 11.78144300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6Ni
_chemical_formula_sum 'Ca2 Mg12 Ni2'
_cell_volume 360.34365808
_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
Ca Ca0 1 0.00000000 0.50000000 0.30665600 1.0
Ca Ca1 1 0.00000000 0.00000000 0.80665600 1.0
Mg Mg2 1 0.00000000 0.25744800 0.07829700 1.0
Mg Mg3 1 0.00000000 0.74255200 0.07829700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.34114500 1.0
Mg Mg5 1 0.50000000 0.75950200 0.44038100 1.0
Mg Mg6 1 0.50000000 0.24049800 0.44038100 1.0
Mg Mg7 1 0.50000000 0.00000000 0.18136400 1.0
Mg Mg8 1 0.00000000 0.75744800 0.57829700 1.0
Mg Mg9 1 0.00000000 0.24255200 0.57829700 1.0
Mg Mg10 1 0.00000000 0.50000000 0.84114500 1.0
Mg Mg11 1 0.50000000 0.25950200 0.94038100 1.0
Mg Mg12 1 0.50000000 0.74049800 0.94038100 1.0
Mg Mg13 1 0.50000000 0.50000000 0.68136400 1.0
Ni Ni14 1 0.50000000 0.50000000 0.13347800 1.0
Ni Ni15 1 0.50000000 0.00000000 0.63347800 1.0
