BaMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016566 · Space group: Amm2 (#38)
Basic Information
Formula
BaMg6Bi
MP-ID
mp-1016566
Elements
3
Sites
16
Density
3.5540
g/cm³
Volume
459.88
ų
Cell a
5.2015
Å
Cell b
7.2268
Å
Cell c
12.2341
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 |
|---|---|---|---|
| 14.23 | 6.2223 | 100.0 | (0,1,1) |
| 14.48 | 6.1171 | 12.5 | (0,0,2) |
| 17.05 | 5.2015 | 3.0 | (1,0,0) |
| 22.28 | 3.9908 | 39.0 | (1,1,1) |
| 22.44 | 3.9626 | 45.9 | (1,0,2) |
| 24.64 | 3.6134 | 21.0 | (0,2,0) |
| 25.07 | 3.5516 | 2.7 | (0,1,3) |
| 28.69 | 3.1111 | 17.2 | (0,2,2) |
| 29.20 | 3.0585 | 14.1 | (0,0,4) |
| 30.11 | 2.9676 | 1.9 | (1,2,0) |
| 30.48 | 2.9331 | 46.4 | (1,1,3) |
| 33.56 | 2.6700 | 86.7 | (1,2,2) |
| 34.00 | 2.6365 | 32.4 | (1,0,4) |
| 34.49 | 2.6007 | 25.8 | (2,0,0) |
| 37.48 | 2.3996 | 20.0 | (2,1,1) |
| 37.58 | 2.3934 | 2.7 | (2,0,2) |
| 38.07 | 2.3635 | 10.4 | (0,3,1) |
| 38.57 | 2.3345 | 8.4 | (0,2,4) |
| 38.86 | 2.3176 | 13.5 | (0,1,5) |
| 41.99 | 2.1518 | 5.4 | (1,3,1) |
| 42.44 | 2.1298 | 11.1 | (1,2,4) |
| 42.71 | 2.1170 | 3.3 | (1,1,5) |
| 42.84 | 2.1108 | 10.0 | (2,2,0) |
| 43.11 | 2.0983 | 1.5 | (2,1,3) |
Energy Properties
Formation Energy/atom
0.01473
eV/atom
Energy/atom
-1.93425
eV/atom
Energy above Hull
0.2484
eV/atom
Uncorrected Energy
-1.9343
eV/atom
Volume/atom
28.74
ų
c/a Ratio
2.3520
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
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
0.7943
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.900%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2894
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.816
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
0.623
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-1016566
Reference Citation
The crystal structure and related material properties of BaMg6Bi were obtained from the Materials Project database (MP-ID: mp-1016566, 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_BaMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20148600
_cell_length_b 7.22675700
_cell_length_c 12.23410200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Bi
_chemical_formula_sum 'Ba2 Mg12 Bi2'
_cell_volume 459.87836933
_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
Ba Ba0 1 0.00000000 0.50000000 0.33002800 1.0
Ba Ba1 1 0.00000000 0.00000000 0.83002800 1.0
Mg Mg2 1 0.00000000 0.24915200 0.07761900 1.0
Mg Mg3 1 0.00000000 0.75084800 0.07761900 1.0
Mg Mg4 1 0.00000000 0.50000000 0.84319400 1.0
Mg Mg5 1 0.50000000 0.28440000 0.92785500 1.0
Mg Mg6 1 0.50000000 0.71560000 0.92785500 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66864200 1.0
Mg Mg8 1 0.00000000 0.74915200 0.57761900 1.0
Mg Mg9 1 0.00000000 0.25084800 0.57761900 1.0
Mg Mg10 1 0.00000000 0.00000000 0.34319400 1.0
Mg Mg11 1 0.50000000 0.78440000 0.42785500 1.0
Mg Mg12 1 0.50000000 0.21560000 0.42785500 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16864200 1.0
Bi Bi14 1 0.50000000 0.50000000 0.14718600 1.0
Bi Bi15 1 0.50000000 0.00000000 0.64718600 1.0
