LaMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017475 · Space group: Amm2 (#38)
Basic Information
Formula
LaMg6Bi
MP-ID
mp-1017475
Elements
3
Sites
16
Density
3.8587
g/cm³
Volume
424.93
ų
Cell a
5.0847
Å
Cell b
6.6216
Å
Cell c
12.6211
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 |
|---|---|---|---|
| 14.03 | 6.3105 | 17.1 | (0,0,2) |
| 15.11 | 5.8636 | 100.0 | (0,1,1) |
| 17.44 | 5.0847 | 2.6 | (1,0,0) |
| 22.46 | 3.9594 | 46.8 | (1,0,2) |
| 23.15 | 3.8415 | 36.0 | (1,1,1) |
| 25.08 | 3.5509 | 2.7 | (0,1,3) |
| 26.93 | 3.3108 | 18.4 | (0,2,0) |
| 28.28 | 3.1553 | 10.4 | (0,0,4) |
| 30.49 | 2.9318 | 19.7 | (0,2,2) |
| 30.71 | 2.9113 | 59.8 | (1,1,3) |
| 32.27 | 2.7745 | 1.3 | (1,2,0) |
| 33.42 | 2.6810 | 38.9 | (1,0,4) |
| 35.30 | 2.5423 | 26.6 | (2,0,0) |
| 35.34 | 2.5398 | 75.8 | (1,2,2) |
| 38.16 | 2.3586 | 16.5 | (0,1,5) |
| 38.16 | 2.3582 | 3.3 | (2,0,2) |
| 38.60 | 2.3325 | 21.0 | (2,1,1) |
| 39.45 | 2.2841 | 6.3 | (0,2,4) |
| 41.54 | 2.1742 | 10.0 | (0,3,1) |
| 42.24 | 2.1397 | 6.8 | (1,1,5) |
| 43.00 | 2.1035 | 4.8 | (0,0,6) |
| 43.43 | 2.0835 | 12.4 | (1,2,4) |
| 43.79 | 2.0672 | 1.4 | (2,1,3) |
| 44.96 | 2.0164 | 9.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.07671
eV/atom
Energy/atom
-2.40282
eV/atom
Energy above Hull
0.1851
eV/atom
Uncorrected Energy
-2.4028
eV/atom
Volume/atom
26.56
ų
c/a Ratio
2.4822
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
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
0.3741
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.042%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2542
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.867
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
0.705
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-1017475
Reference Citation
The crystal structure and related material properties of LaMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017475, 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_LaMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08468600
_cell_length_b 6.62155100
_cell_length_c 12.62107500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Bi
_chemical_formula_sum 'La2 Mg12 Bi2'
_cell_volume 424.93276042
_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
La La0 1 0.00000000 0.50000000 0.31483600 1.0
La La1 1 0.00000000 0.00000000 0.81483600 1.0
Mg Mg2 1 0.00000000 0.22866300 0.06932900 1.0
Mg Mg3 1 0.00000000 0.77133700 0.06932900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.34818200 1.0
Mg Mg5 1 0.50000000 0.75427400 0.43049700 1.0
Mg Mg6 1 0.50000000 0.24572600 0.43049700 1.0
Mg Mg7 1 0.50000000 0.00000000 0.19550400 1.0
Mg Mg8 1 0.00000000 0.72866300 0.56932900 1.0
Mg Mg9 1 0.00000000 0.27133700 0.56932900 1.0
Mg Mg10 1 0.00000000 0.50000000 0.84818200 1.0
Mg Mg11 1 0.50000000 0.25427400 0.93049700 1.0
Mg Mg12 1 0.50000000 0.74572600 0.93049700 1.0
Mg Mg13 1 0.50000000 0.50000000 0.69550400 1.0
Bi Bi14 1 0.50000000 0.50000000 0.14182600 1.0
Bi Bi15 1 0.50000000 0.00000000 0.64182600 1.0
