CaMg6Cr
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1023188 · Space group: Amm2 (#38)
Basic Information
Formula
CaMg6Cr
MP-ID
mp-1023188
Elements
3
Sites
16
Density
2.0713
g/cm³
Volume
381.46
ų
Cell a
5.1880
Å
Cell b
6.5071
Å
Cell c
11.2994
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 |
|---|---|---|---|
| 15.69 | 5.6497 | 9.4 | (0,0,2) |
| 15.72 | 5.6389 | 2.5 | (0,1,1) |
| 17.09 | 5.1880 | 7.6 | (1,0,0) |
| 23.28 | 3.8213 | 7.1 | (1,0,2) |
| 27.41 | 3.2536 | 2.4 | (0,2,0) |
| 31.67 | 2.8249 | 13.3 | (0,0,4) |
| 31.74 | 2.8195 | 26.5 | (0,2,2) |
| 32.48 | 2.7564 | 2.8 | (1,2,0) |
| 34.58 | 2.5940 | 38.1 | (2,0,0) |
| 36.21 | 2.4809 | 50.5 | (1,0,4) |
| 36.26 | 2.4773 | 100.0 | (1,2,2) |
| 38.18 | 2.3574 | 1.8 | (2,0,2) |
| 42.37 | 2.1331 | 1.2 | (0,2,4) |
| 44.68 | 2.0283 | 1.1 | (2,2,0) |
| 46.00 | 1.9728 | 2.0 | (1,2,4) |
| 47.59 | 1.9107 | 7.9 | (2,0,4) |
| 47.64 | 1.9090 | 15.8 | (2,2,2) |
| 56.46 | 1.6299 | 16.7 | (0,2,6) |
| 56.57 | 1.6268 | 8.2 | (0,4,0) |
| 63.03 | 1.4749 | 9.0 | (3,0,4) |
| 63.06 | 1.4741 | 17.8 | (3,2,2) |
| 66.16 | 1.4124 | 1.4 | (0,0,8) |
| 66.30 | 1.4097 | 2.7 | (0,4,4) |
| 67.92 | 1.3801 | 18.3 | (2,2,6) |
Energy Properties
Formation Energy/atom
0.19194
eV/atom
Energy/atom
-2.48824
eV/atom
Energy above Hull
0.2246
eV/atom
Uncorrected Energy
-2.4882
eV/atom
Volume/atom
23.84
ų
c/a Ratio
2.1780
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.9393
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023430
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
3.6467
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.760%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1652
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.852
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
0.679
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-1023188
Reference Citation
The crystal structure and related material properties of CaMg6Cr were obtained from the Materials Project database (MP-ID: mp-1023188, 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_CaMg6Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18803500
_cell_length_b 6.50713600
_cell_length_c 11.29941600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6Cr
_chemical_formula_sum 'Ca2 Mg12 Cr2'
_cell_volume 381.45980189
_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 0.50000000 0.00000000 0.16622800 1.0
Ca Ca1 1 0.50000000 0.50000000 0.66622800 1.0
Mg Mg2 1 0.50000000 0.24633700 0.41802600 1.0
Mg Mg3 1 0.50000000 0.75366300 0.41802600 1.0
Mg Mg4 1 0.00000000 0.73648600 0.08332800 1.0
Mg Mg5 1 0.00000000 0.26351400 0.08332800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33733000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32841400 1.0
Mg Mg8 1 0.50000000 0.74633700 0.91802600 1.0
Mg Mg9 1 0.50000000 0.25366300 0.91802600 1.0
Mg Mg10 1 0.00000000 0.23648600 0.58332800 1.0
Mg Mg11 1 0.00000000 0.76351400 0.58332800 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83733000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82841400 1.0
Cr Cr14 1 0.50000000 0.50000000 0.16531500 1.0
Cr Cr15 1 0.50000000 0.00000000 0.66531500 1.0
