BaMg6Nb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016552 · Space group: Amm2 (#38)
Basic Information
Formula
BaMg6Nb
MP-ID
mp-1016552
Elements
3
Sites
16
Density
3.0574
g/cm³
Volume
408.49
ų
Cell a
5.2775
Å
Cell b
6.7198
Å
Cell c
11.5187
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 |
|---|---|---|---|
| 15.27 | 5.8043 | 68.6 | (0,1,1) |
| 15.38 | 5.7594 | 5.6 | (0,0,2) |
| 16.80 | 5.2775 | 1.6 | (1,0,0) |
| 22.77 | 3.9047 | 31.6 | (1,1,1) |
| 22.86 | 3.8910 | 38.4 | (1,0,2) |
| 26.53 | 3.3599 | 14.8 | (0,2,0) |
| 26.74 | 3.3338 | 3.7 | (0,1,3) |
| 30.81 | 2.9021 | 15.7 | (0,2,2) |
| 31.06 | 2.8797 | 18.6 | (0,0,4) |
| 31.75 | 2.8185 | 31.8 | (1,1,3) |
| 33.97 | 2.6387 | 34.7 | (2,0,0) |
| 35.29 | 2.5430 | 100.0 | (1,2,2) |
| 35.51 | 2.5278 | 34.0 | (1,0,4) |
| 37.44 | 2.4021 | 15.0 | (2,1,1) |
| 37.49 | 2.3989 | 1.3 | (2,0,2) |
| 41.05 | 2.1987 | 6.3 | (0,3,1) |
| 41.29 | 2.1865 | 6.6 | (0,2,4) |
| 41.43 | 2.1792 | 9.3 | (0,1,5) |
| 43.61 | 2.0752 | 7.6 | (2,2,0) |
| 43.75 | 2.0690 | 2.0 | (2,1,3) |
| 44.65 | 2.0296 | 4.7 | (1,3,1) |
| 44.87 | 2.0200 | 5.4 | (1,2,4) |
| 46.52 | 1.9524 | 9.8 | (2,2,2) |
| 46.69 | 1.9455 | 11.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.35059
eV/atom
Energy/atom
-2.37479
eV/atom
Energy above Hull
0.3832
eV/atom
Uncorrected Energy
-2.3748
eV/atom
Volume/atom
25.53
ų
c/a Ratio
2.1826
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0705
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005070
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
5.0809
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.749%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1797
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.398
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
C
Score
0.589
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-1016552
Reference Citation
The crystal structure and related material properties of BaMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016552, 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_BaMg6Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27744600
_cell_length_b 6.71977000
_cell_length_c 11.51872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Nb
_chemical_formula_sum 'Ba2 Mg12 Nb2'
_cell_volume 408.49104597
_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 0.34041400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.84041400 1.0
Mg Mg2 1 0.00000000 0.27568200 0.08840500 1.0
Mg Mg3 1 0.00000000 0.72431800 0.08840500 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83000500 1.0
Mg Mg5 1 0.50000000 0.27262800 0.92207600 1.0
Mg Mg6 1 0.50000000 0.72737200 0.92207600 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66099600 1.0
Mg Mg8 1 0.00000000 0.77568200 0.58840500 1.0
Mg Mg9 1 0.00000000 0.22431800 0.58840500 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33000500 1.0
Mg Mg11 1 0.50000000 0.77262800 0.42207600 1.0
Mg Mg12 1 0.50000000 0.22737200 0.42207600 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16099600 1.0
Nb Nb14 1 0.50000000 0.50000000 0.14762300 1.0
Nb Nb15 1 0.50000000 0.00000000 0.64762300 1.0
