Mg6CrBi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016635 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CrBi
MP-ID
mp-1016635
Elements
3
Sites
16
Density
3.7199
g/cm³
Volume
363.19
ų
Cell a
5.1278
Å
Cell b
6.4382
Å
Cell c
11.0011
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 |
|---|---|---|---|
| 15.95 | 5.5566 | 100.0 | (0,1,1) |
| 16.11 | 5.5006 | 34.9 | (0,0,2) |
| 17.29 | 5.1278 | 25.0 | (1,0,0) |
| 23.61 | 3.7684 | 63.5 | (1,1,1) |
| 23.72 | 3.7508 | 42.9 | (1,0,2) |
| 27.71 | 3.2191 | 16.4 | (0,2,0) |
| 28.00 | 3.1864 | 16.7 | (0,1,3) |
| 32.22 | 2.7783 | 32.2 | (0,2,2) |
| 32.56 | 2.7503 | 13.8 | (0,0,4) |
| 32.85 | 2.7264 | 11.2 | (1,2,0) |
| 33.10 | 2.7065 | 41.4 | (1,1,3) |
| 35.00 | 2.5639 | 35.4 | (2,0,0) |
| 36.79 | 2.4428 | 94.8 | (1,2,2) |
| 37.09 | 2.4237 | 48.7 | (1,0,4) |
| 38.68 | 2.3280 | 23.7 | (2,1,1) |
| 38.75 | 2.3239 | 8.7 | (2,0,2) |
| 42.94 | 2.1064 | 9.7 | (0,3,1) |
| 43.27 | 2.0910 | 7.1 | (0,2,4) |
| 43.47 | 2.0820 | 9.2 | (0,1,5) |
| 45.21 | 2.0055 | 8.9 | (2,2,0) |
| 45.40 | 1.9976 | 9.8 | (2,1,3) |
| 46.62 | 1.9484 | 9.8 | (1,3,1) |
| 46.93 | 1.9362 | 13.7 | (1,2,4) |
| 47.11 | 1.9291 | 10.1 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.12797
eV/atom
Energy/atom
-2.78777
eV/atom
Energy above Hull
0.1838
eV/atom
Uncorrected Energy
-2.7878
eV/atom
Volume/atom
22.70
ų
c/a Ratio
2.1454
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9922
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.022010
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
0.7232
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2465
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.734
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
0.706
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-1016635
Reference Citation
The crystal structure and related material properties of Mg6CrBi were obtained from the Materials Project database (MP-ID: mp-1016635, 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_Mg6CrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12783300
_cell_length_b 6.43824000
_cell_length_c 11.00112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrBi
_chemical_formula_sum 'Mg12 Cr2 Bi2'
_cell_volume 363.19339080
_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 0.23995000 0.07979300 1.0
Mg Mg1 1 0.00000000 0.76005000 0.07979300 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83421000 1.0
Mg Mg3 1 0.50000000 0.24640800 0.91505300 1.0
Mg Mg4 1 0.50000000 0.75359200 0.91505300 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66784100 1.0
Mg Mg6 1 0.00000000 0.73995000 0.57979300 1.0
Mg Mg7 1 0.00000000 0.26005000 0.57979300 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33421000 1.0
Mg Mg9 1 0.50000000 0.74640800 0.41505300 1.0
Mg Mg10 1 0.50000000 0.25359200 0.41505300 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16784100 1.0
Cr Cr12 1 0.00000000 0.50000000 0.33691200 1.0
Cr Cr13 1 0.00000000 0.00000000 0.83691200 1.0
Bi Bi14 1 0.50000000 0.50000000 0.17134500 1.0
Bi Bi15 1 0.50000000 0.00000000 0.67134500 1.0
