Mg6CrBi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016620 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CrBi
MP-ID
mp-1016620
Elements
3
Sites
16
Density
3.7088
g/cm³
Volume
364.28
ų
Cell a
5.2071
Å
Cell b
6.3394
Å
Cell c
11.0354
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 |
|---|---|---|---|
| 16.06 | 5.5177 | 57.9 | (0,0,2) |
| 16.12 | 5.4969 | 55.7 | (0,1,1) |
| 17.03 | 5.2071 | 51.4 | (1,0,0) |
| 23.49 | 3.7870 | 49.8 | (1,0,2) |
| 23.53 | 3.7803 | 53.6 | (1,1,1) |
| 28.05 | 3.1816 | 16.8 | (0,1,3) |
| 28.15 | 3.1697 | 16.0 | (0,2,0) |
| 32.45 | 2.7589 | 19.1 | (0,0,4) |
| 32.58 | 2.7485 | 38.5 | (0,2,2) |
| 32.99 | 2.7149 | 22.5 | (1,1,3) |
| 33.09 | 2.7075 | 21.0 | (1,2,0) |
| 34.45 | 2.6035 | 37.5 | (2,0,0) |
| 36.87 | 2.4378 | 50.9 | (1,0,4) |
| 36.98 | 2.4307 | 100.0 | (1,2,2) |
| 38.22 | 2.3546 | 14.2 | (2,0,2) |
| 38.25 | 2.3530 | 14.7 | (2,1,1) |
| 43.41 | 2.0844 | 6.2 | (0,1,5) |
| 43.49 | 2.0810 | 10.2 | (0,2,4) |
| 43.61 | 2.0754 | 6.1 | (0,3,1) |
| 44.99 | 2.0149 | 10.1 | (2,1,3) |
| 45.06 | 2.0119 | 9.1 | (2,2,0) |
| 46.96 | 1.9351 | 8.1 | (1,1,5) |
| 47.02 | 1.9324 | 15.8 | (1,2,4) |
| 47.14 | 1.9279 | 8.1 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.12258
eV/atom
Energy/atom
-2.79316
eV/atom
Energy above Hull
0.1784
eV/atom
Uncorrected Energy
-2.7932
eV/atom
Volume/atom
22.77
ų
c/a Ratio
2.1193
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.2450
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.022630
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
0.710
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-1016620
Reference Citation
The crystal structure and related material properties of Mg6CrBi were obtained from the Materials Project database (MP-ID: mp-1016620, 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 5.20708400
_cell_length_b 6.33936100
_cell_length_c 11.03544200
_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 364.27536329
_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 0.50000000 0.74903200 0.91634600 1.0
Mg Mg1 1 0.50000000 0.25096800 0.91634600 1.0
Mg Mg2 1 0.00000000 0.26089600 0.58242300 1.0
Mg Mg3 1 0.00000000 0.73910400 0.58242300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83035500 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83782600 1.0
Mg Mg6 1 0.50000000 0.24903200 0.41634600 1.0
Mg Mg7 1 0.50000000 0.75096800 0.41634600 1.0
Mg Mg8 1 0.00000000 0.76089600 0.08242300 1.0
Mg Mg9 1 0.00000000 0.23910400 0.08242300 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33035500 1.0
Mg Mg11 1 0.00000000 0.50000000 0.33782600 1.0
Cr Cr12 1 0.50000000 0.50000000 0.66680800 1.0
Cr Cr13 1 0.50000000 0.00000000 0.16680800 1.0
Bi Bi14 1 0.50000000 0.00000000 0.66746800 1.0
Bi Bi15 1 0.50000000 0.50000000 0.16746800 1.0
